[(4S)-4-[(2-benzhydryl-4-phenyl-1H-imidazole-5-carbonyl)amino]-4-carboxybutyl]-(diaminomethylidene)azanium

C29H31N6O3+ — CID 140656423

IUPAC[(4S)-4-[(2-benzhydryl-4-phenyl-1H-imidazole-5-carbonyl)amino]-4-carboxybutyl]-(diaminomethylidene)azanium
SMILESNC(N)=[NH+]CCC[C@H](NC(=O)c1[nH]c(C(c2ccccc2)c2ccccc2)nc1-c1ccccc1)C(=O)O
InChIInChI=1S/C29H30N6O3/c30-29(31)32-18-10-17-22(28(37)38)33-27(36)25-24(21-15-8-3-9-16-21)34-26(35-25)23(19-11-4-1-5-12-19)20-13-6-2-7-14-20/h1-9,11-16,22-23H,10,17-18H2,(H,33,36)(H,34,35)(H,37,38)(H4,30,31,32)/p+1/t22-/m0/s1
InChIKeyUGZOTXNTWGANNE-QFIPXVFZSA-O
MW511.61 g/mol
LogP1.57
Rot. Bonds11

About [(4S)-4-[(2-benzhydryl-4-phenyl-1H-imidazole-5-carbonyl)amino]-4-carboxybutyl]-(diaminomethylidene)azanium

[(4S)-4-[(2-benzhydryl-4-phenyl-1H-imidazole-5-carbonyl)amino]-4-carboxybutyl]-(diaminomethylidene)azanium (PubChem CID 140656423) has the molecular formula C29H31N6O3+ and a molecular weight of 511.61 g/mol. Its IUPAC name is [(4S)-4-[(2-benzhydryl-4-phenyl-1H-imidazole-5-carbonyl)amino]-4-carboxybutyl]-(diaminomethylidene)azanium.

Molecular Properties

Compound Name[(4S)-4-[(2-benzhydryl-4-phenyl-1H-imidazole-5-carbonyl)amino]-4-carboxybutyl]-(diaminomethylidene)azanium
PubChem CID140656423
Molecular FormulaC29H31N6O3+
Molecular Weight511.61 g/mol
Exact Mass511.25
IUPAC Name[(4S)-4-[(2-benzhydryl-4-phenyl-1H-imidazole-5-carbonyl)amino]-4-carboxybutyl]-(diaminomethylidene)azanium
SMILESNC(N)=[NH+]CCC[C@H](NC(=O)c1[nH]c(C(c2ccccc2)c2ccccc2)nc1-c1ccccc1)C(=O)O
InChIInChI=1S/C29H30N6O3/c30-29(31)32-18-10-17-22(28(37)38)33-27(36)25-24(21-15-8-3-9-16-21)34-26(35-25)23(19-11-4-1-5-12-19)20-13-6-2-7-14-20/h1-9,11-16,22-23H,10,17-18H2,(H,33,36)(H,34,35)(H,37,38)(H4,30,31,32)/p+1/t22-/m0/s1
InChIKeyUGZOTXNTWGANNE-QFIPXVFZSA-O
XLogP1.57
TPSA161.09 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.61
LogP ≤ 51.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(4S)-4-[(2-benzhydryl-4-phenyl-1H-imidazole-5-carbonyl)amino]-4-carboxybutyl]-(diaminomethylidene)azanium with MolForge

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Related Compounds

(2S)-2-[(2-benzhydryl-5-methyl-1H-imidazole-4-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 91827354
(2R)-2-benzamido-5-(diaminomethylideneazaniumyl)pentanoate
CID 7005101
2,4-diphenyl-N-(1-phenylpentyl)-1H-imidazole-5-carboxamide
CID 143076239
2-[(2-benzhydryl-4-methyl-1,3-oxazole-5-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 123280512
2-[(3-amino-3-phenylpropanoyl)amino]-5-methoxypentanoic acid
CID 81084032
2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 143710061
2-[(3-amino-3-phenylpropanoyl)amino]-4-methoxybutanoic acid
CID 62478473
(2S)-5-[[amino(pyridin-2-yl)methylidene]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
CID 86622191
(2S)-5-(diaminomethylideneazaniumyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoate
CID 7075269
(2S)-5-(diaminomethylideneamino)-2-[[5-[naphthalen-2-yl(phenyl)methyl]thiophene-2-carbonyl]amino]pentanoic acid
CID 155525092
2-[[2-[(2-carbamoylphenyl)disulfanyl]benzoyl]amino]hexanedioic acid
CID 140977683
(2R)-2-[(2-amino-2-phenylacetyl)amino]-4-hydroxybutanoic acid
CID 107825156

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(2-benzhydryl-4-phenyl-1H-imidazole-5-carbonyl)amino]-4-carboxybutyl]-(diaminomethylidene)azanium?
The IUPAC name of [(4S)-4-[(2-benzhydryl-4-phenyl-1H-imidazole-5-carbonyl)amino]-4-carboxybutyl]-(diaminomethylidene)azanium (CID 140656423) is [(4S)-4-[(2-benzhydryl-4-phenyl-1H-imidazole-5-carbonyl)amino]-4-carboxybutyl]-(diaminomethylidene)azanium.
What is the SMILES notation for [(4S)-4-[(2-benzhydryl-4-phenyl-1H-imidazole-5-carbonyl)amino]-4-carboxybutyl]-(diaminomethylidene)azanium?
The canonical SMILES for [(4S)-4-[(2-benzhydryl-4-phenyl-1H-imidazole-5-carbonyl)amino]-4-carboxybutyl]-(diaminomethylidene)azanium is NC(N)=[NH+]CCC[C@H](NC(=O)c1[nH]c(C(c2ccccc2)c2ccccc2)nc1-c1ccccc1)C(=O)O.
What is the InChIKey of [(4S)-4-[(2-benzhydryl-4-phenyl-1H-imidazole-5-carbonyl)amino]-4-carboxybutyl]-(diaminomethylidene)azanium?
The InChIKey is UGZOTXNTWGANNE-QFIPXVFZSA-O. The full InChI is InChI=1S/C29H30N6O3/c30-29(31)32-18-10-17-22(28(37)38)33-27(36)25-24(21-15-8-3-9-16-21)34-26(35-25)23(19-11-4-1-5-12-19)20-13-6-2-7-14-20/h1-9,11-16,22-23H,10,17-18H2,(H,33,36)(H,34,35)(H,37,38)(H4,30,31,32)/p+1/t22-/m0/s1.
What are the key properties of [(4S)-4-[(2-benzhydryl-4-phenyl-1H-imidazole-5-carbonyl)amino]-4-carboxybutyl]-(diaminomethylidene)azanium?
[(4S)-4-[(2-benzhydryl-4-phenyl-1H-imidazole-5-carbonyl)amino]-4-carboxybutyl]-(diaminomethylidene)azanium has a molecular weight of 511.61 g/mol, XLogP of 1.57, 11 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(2-benzhydryl-4-phenyl-1H-imidazole-5-carbonyl)amino]-4-carboxybutyl]-(diaminomethylidene)azanium is sourced from PubChem (CID 140656423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).