4-amino-2-[(2S)-2-[[(2S)-1-[(2S)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]benzoic acid

C29H37N7O6 — CID 139917442

IUPAC4-amino-2-[(2S)-2-[[(2S)-1-[(2S)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]benzoic acid
SMILES[2H]CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C29H37N7O6/c1-17(37)34-23(15-18-7-3-2-4-8-18)27(40)36-14-6-10-24(36)26(39)35-22(9-5-13-33-29(31)32)25(38)21-16-19(30)11-12-20(21)28(41)42/h2-4,7-8,11-12,16,22-24H,5-6,9-10,13-15,30H2,1H3,(H,34,37)(H,35,39)(H,41,42)(H4,31,32,33)/t22-,23-,24-/m0/s1/i1D
InChIKeyGGFVCENEHDGROJ-PHROTQFJSA-N
MW580.66 g/mol
LogP0.43
Rot. Bonds14

About 4-amino-2-[(2S)-2-[[(2S)-1-[(2S)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]benzoic acid

4-amino-2-[(2S)-2-[[(2S)-1-[(2S)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]benzoic acid (PubChem CID 139917442) has the molecular formula C29H37N7O6 and a molecular weight of 580.66 g/mol. Its IUPAC name is 4-amino-2-[(2S)-2-[[(2S)-1-[(2S)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[(2S)-2-[[(2S)-1-[(2S)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]benzoic acid
PubChem CID139917442
Molecular FormulaC29H37N7O6
Molecular Weight580.66 g/mol
Exact Mass580.29
IUPAC Name4-amino-2-[(2S)-2-[[(2S)-1-[(2S)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]benzoic acid
SMILES[2H]CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C29H37N7O6/c1-17(37)34-23(15-18-7-3-2-4-8-18)27(40)36-14-6-10-24(36)26(39)35-22(9-5-13-33-29(31)32)25(38)21-16-19(30)11-12-20(21)28(41)42/h2-4,7-8,11-12,16,22-24H,5-6,9-10,13-15,30H2,1H3,(H,34,37)(H,35,39)(H,41,42)(H4,31,32,33)/t22-,23-,24-/m0/s1/i1D
InChIKeyGGFVCENEHDGROJ-PHROTQFJSA-N
XLogP0.43
TPSA223.30 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 50.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-1-[(2R)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoyl]pyrrolidine-2-carboxamide
CID 5288787
[1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 135315657
[1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 135315656
1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18246344
methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoate
CID 134826542
1-[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18485411
N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(heptanoylamino)-3-phenylpropanoyl]piperidine-2-carboxamide;ethane
CID 143925178
(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
CID 11434212
(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-(6-hydroxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11169044
tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 6917805
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2R)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid
CID 122403233
2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18252350

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2S)-2-[[(2S)-1-[(2S)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]benzoic acid?
The IUPAC name of 4-amino-2-[(2S)-2-[[(2S)-1-[(2S)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]benzoic acid (CID 139917442) is 4-amino-2-[(2S)-2-[[(2S)-1-[(2S)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]benzoic acid.
What is the SMILES notation for 4-amino-2-[(2S)-2-[[(2S)-1-[(2S)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]benzoic acid?
The canonical SMILES for 4-amino-2-[(2S)-2-[[(2S)-1-[(2S)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]benzoic acid is [2H]CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-[(2S)-2-[[(2S)-1-[(2S)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]benzoic acid?
The InChIKey is GGFVCENEHDGROJ-PHROTQFJSA-N. The full InChI is InChI=1S/C29H37N7O6/c1-17(37)34-23(15-18-7-3-2-4-8-18)27(40)36-14-6-10-24(36)26(39)35-22(9-5-13-33-29(31)32)25(38)21-16-19(30)11-12-20(21)28(41)42/h2-4,7-8,11-12,16,22-24H,5-6,9-10,13-15,30H2,1H3,(H,34,37)(H,35,39)(H,41,42)(H4,31,32,33)/t22-,23-,24-/m0/s1/i1D.
What are the key properties of 4-amino-2-[(2S)-2-[[(2S)-1-[(2S)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]benzoic acid?
4-amino-2-[(2S)-2-[[(2S)-1-[(2S)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]benzoic acid has a molecular weight of 580.66 g/mol, XLogP of 0.43, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2S)-2-[[(2S)-1-[(2S)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]benzoic acid is sourced from PubChem (CID 139917442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).