N(1),N(5)-bis(2-deoxy-beta-D-glucopyranos-2-yl)-N(2)-(N(3)-DNCP-beta-alanyl)glutaminamide (CHEBI:63122)

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CHEBI:63122 - N¹,N⁵-bis(2-deoxy-β-D-glucopyranos-2-yl)-N²-(N³-DNCP-β-alanyl)glutaminamide

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ChEBI ID	CHEBI:63122
ChEBI Name	N¹,N⁵-bis(2-deoxy-β-D-glucopyranos-2-yl)-N²-(N³-DNCP-β-alanyl)glutaminamide
Stars
ASCII Name	N(1),N(5)-bis(2-deoxy-beta-D-glucopyranos-2-yl)-N(2)-(N(3)-DNCP-beta-alanyl)glutaminamide
Definition	A dipeptide that consists of β-alanyl-L-glutamine amide bearing a 2-carboxy-4,6-dinitrophenyl (DNCP) substituent at the amino terminus while the amides at the carboxy terminus and side-chain are substituted by β-D-glucopyranos-2-yl groups.
Last Modified	27 October 2011
Submitter	Steve
Downloads	Molfile

Formula	C27H38N6O19
Net Charge	0
Average Mass	750.624
Monoisotopic Mass	750.21917
SMILES	O=C(CC[C@H](NC(=O)CCNc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
InChI	InChI=1S/C27H38N6O19/c34-7-13-20(38)22(40)18(26(45)51-13)30-15(36)2-1-11(24(42)31-19-23(41)21(39)14(8-35)52-27(19)46)29-16(37)3-4-28-17-10(25(43)44)5-9(32(47)48)6-12(17)33(49)50/h5-6,11,13-14,18-23,26-28,34-35,38-41,45-46H,1-4,7-8H2,(H,29,37)(H,30,36)(H,31,42)(H,43,44)/t11-,13+,14+,18+,19+,20+,21+,22+,23+,26+,27+/m0/s1
InChIKey	SKJPKOQOQCNXNU-KKDOHVHWSA-N

Roles Classification

Chemical Roles:

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).

ChEBI Ontology

Outgoing Relation(s)
	N¹,N⁵-bis(2-deoxy-β-D-glucopyranos-2-yl)-N²-(N³-DNCP-β-alanyl)glutaminamide (CHEBI:63122) is a C-nitro compound (CHEBI:35716)
	N¹,N⁵-bis(2-deoxy-β-D-glucopyranos-2-yl)-N²-(N³-DNCP-β-alanyl)glutaminamide (CHEBI:63122) is a N-acyl-β-D-glucosamine (CHEBI:63121)
	N¹,N⁵-bis(2-deoxy-β-D-glucopyranos-2-yl)-N²-(N³-DNCP-β-alanyl)glutaminamide (CHEBI:63122) is a benzoic acids (CHEBI:22723)
	N¹,N⁵-bis(2-deoxy-β-D-glucopyranos-2-yl)-N²-(N³-DNCP-β-alanyl)glutaminamide (CHEBI:63122) is a dipeptide (CHEBI:46761)

Synonyms	Source
N¹,N⁵-bis(2-deoxy-β-D-glucopyranos-2-yl)-N²-(N³-DNCP-β-alanyl)glutamine amide	ChEBI
2-{[N-(1,5-bis(2-deoxy-β-D-glucopyranos-2-ylamino)-1,5-dioxopentan-2-yl)amino]carbonylethylamino}-3,5-dinitrobenzoic acid	ChEBI
N¹,N⁵-bis(2-deoxy-β-D-glucopyranos-2-yl)-N²-(N³-DNCP-β-alanyl)-L-glutaminamide	ChEBI
N¹,N⁵-bis(2-deoxy-β-D-glucopyranos-2-yl)-N²-(N³-DNCP-β-alanyl)-L-glutamine amide	ChEBI
N¹,N⁵-bis(2-deoxy-β-D-glucopyranos-2-yl)-N²-[N³-(2-carboxy-4,6-dinitrophenyl)-β-alanyl]-L-glutaminamide	ChEBI

Registry Numbers	Sources
Reaxys:6560814	Reaxys

Citations