(2S)-5-(diaminomethylideneamino)-2-[[4-[[methyl-(1-methylimidazol-2-yl)amino]methyl]naphthalene-1-carbonyl]amino]pentanoic acid

C23H29N7O3 — CID 91382066

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[4-[[methyl-(1-methylimidazol-2-yl)amino]methyl]naphthalene-1-carbonyl]amino]pentanoic acid
SMILESCN(Cc1ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c2ccccc12)c1nccn1C
InChIInChI=1S/C23H29N7O3/c1-29-13-12-27-23(29)30(2)14-15-9-10-18(17-7-4-3-6-16(15)17)20(31)28-19(21(32)33)8-5-11-26-22(24)25/h3-4,6-7,9-10,12-13,19H,5,8,11,14H2,1-2H3,(H,28,31)(H,32,33)(H4,24,25,26)/t19-/m0/s1
InChIKeyINFAIXXPYNSGDE-IBGZPJMESA-N
MW451.53 g/mol
LogP1.45
Rot. Bonds10

About (2S)-5-(diaminomethylideneamino)-2-[[4-[[methyl-(1-methylimidazol-2-yl)amino]methyl]naphthalene-1-carbonyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[4-[[methyl-(1-methylimidazol-2-yl)amino]methyl]naphthalene-1-carbonyl]amino]pentanoic acid (PubChem CID 91382066) has the molecular formula C23H29N7O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[4-[[methyl-(1-methylimidazol-2-yl)amino]methyl]naphthalene-1-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[4-[[methyl-(1-methylimidazol-2-yl)amino]methyl]naphthalene-1-carbonyl]amino]pentanoic acid
PubChem CID91382066
Molecular FormulaC23H29N7O3
Molecular Weight451.53 g/mol
Exact Mass451.23
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[4-[[methyl-(1-methylimidazol-2-yl)amino]methyl]naphthalene-1-carbonyl]amino]pentanoic acid
SMILESCN(Cc1ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c2ccccc12)c1nccn1C
InChIInChI=1S/C23H29N7O3/c1-29-13-12-27-23(29)30(2)14-15-9-10-18(17-7-4-3-6-16(15)17)20(31)28-19(21(32)33)8-5-11-26-22(24)25/h3-4,6-7,9-10,12-13,19H,5,8,11,14H2,1-2H3,(H,28,31)(H,32,33)(H4,24,25,26)/t19-/m0/s1
InChIKeyINFAIXXPYNSGDE-IBGZPJMESA-N
XLogP1.45
TPSA151.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25158029
(2R)-2-[[benzyl-[[2-(hydrazinecarbonyl)benzoyl]amino]carbamoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155282833
(2S)-5-(diaminomethylideneamino)-2-[[2-oxo-6-[[2-(2-propan-2-ylphenyl)phenyl]methyl]-1H-pyridine-3-carbonyl]amino]pentanoic acid
CID 69044146
(2S)-2-[(2-benzhydryl-5-methyl-1H-imidazole-4-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 91827354
(2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid
CID 146472259
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoic acid
CID 10359590
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
CID 45108589
5-(diaminomethylideneamino)-2-[[1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid
CID 143710124
N-[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]naphthalene-1-carboxamide
CID 67153684
2-[(2-benzhydryl-4-methyl-1,3-oxazole-5-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 123280512
methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165
5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid
CID 142026144

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[4-[[methyl-(1-methylimidazol-2-yl)amino]methyl]naphthalene-1-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[4-[[methyl-(1-methylimidazol-2-yl)amino]methyl]naphthalene-1-carbonyl]amino]pentanoic acid (CID 91382066) is (2S)-5-(diaminomethylideneamino)-2-[[4-[[methyl-(1-methylimidazol-2-yl)amino]methyl]naphthalene-1-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[4-[[methyl-(1-methylimidazol-2-yl)amino]methyl]naphthalene-1-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[4-[[methyl-(1-methylimidazol-2-yl)amino]methyl]naphthalene-1-carbonyl]amino]pentanoic acid is CN(Cc1ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c2ccccc12)c1nccn1C.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[4-[[methyl-(1-methylimidazol-2-yl)amino]methyl]naphthalene-1-carbonyl]amino]pentanoic acid?
The InChIKey is INFAIXXPYNSGDE-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29N7O3/c1-29-13-12-27-23(29)30(2)14-15-9-10-18(17-7-4-3-6-16(15)17)20(31)28-19(21(32)33)8-5-11-26-22(24)25/h3-4,6-7,9-10,12-13,19H,5,8,11,14H2,1-2H3,(H,28,31)(H,32,33)(H4,24,25,26)/t19-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[4-[[methyl-(1-methylimidazol-2-yl)amino]methyl]naphthalene-1-carbonyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[4-[[methyl-(1-methylimidazol-2-yl)amino]methyl]naphthalene-1-carbonyl]amino]pentanoic acid has a molecular weight of 451.53 g/mol, XLogP of 1.45, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[4-[[methyl-(1-methylimidazol-2-yl)amino]methyl]naphthalene-1-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 91382066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).