(2S)-2-[(2-benzhydryl-5-methyl-1H-imidazole-4-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid

C24H28N6O3 — CID 91827354

IUPAC(2S)-2-[(2-benzhydryl-5-methyl-1H-imidazole-4-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCc1[nH]c(C(c2ccccc2)c2ccccc2)nc1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C24H28N6O3/c1-15-20(22(31)29-18(23(32)33)13-8-14-27-24(25)26)30-21(28-15)19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18-19H,8,13-14H2,1H3,(H,28,30)(H,29,31)(H,32,33)(H4,25,26,27)/t18-/m0/s1
InChIKeyRFBOIZXPIAOMAX-SFHVURJKSA-N
MW448.53 g/mol
LogP2.13
Rot. Bonds10

About (2S)-2-[(2-benzhydryl-5-methyl-1H-imidazole-4-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[(2-benzhydryl-5-methyl-1H-imidazole-4-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 91827354) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is (2S)-2-[(2-benzhydryl-5-methyl-1H-imidazole-4-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-benzhydryl-5-methyl-1H-imidazole-4-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID91827354
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name(2S)-2-[(2-benzhydryl-5-methyl-1H-imidazole-4-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCc1[nH]c(C(c2ccccc2)c2ccccc2)nc1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C24H28N6O3/c1-15-20(22(31)29-18(23(32)33)13-8-14-27-24(25)26)30-21(28-15)19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18-19H,8,13-14H2,1H3,(H,28,30)(H,29,31)(H,32,33)(H4,25,26,27)/t18-/m0/s1
InChIKeyRFBOIZXPIAOMAX-SFHVURJKSA-N
XLogP2.13
TPSA159.48 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

2-[(2-benzhydryl-4-methyl-1,3-oxazole-5-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 123280512
2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 143710061
(2S)-5-(diaminomethylideneamino)-2-[[5-[naphthalen-2-yl(phenyl)methyl]thiophene-2-carbonyl]amino]pentanoic acid
CID 155525092
(2S)-5-(1-aminoethylideneamino)-2-[(3-benzhydrylbenzoyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
CID 86622230
[(4S)-4-[(2-benzhydryl-4-phenyl-1H-imidazole-5-carbonyl)amino]-4-carboxybutyl]-(diaminomethylidene)azanium
CID 140656423
5-(diaminomethylideneamino)-2-[[2-[1-(1H-indole-2-carbonylamino)-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 123600147
(2S)-2-[[5-[bis(4-methoxyphenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155535658
(2S)-5-[[amino(pyridin-2-yl)methylidene]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
CID 86622191
(2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25158029
(2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid
CID 146472259
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
CID 45108589
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoic acid
CID 10359590

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-benzhydryl-5-methyl-1H-imidazole-4-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[(2-benzhydryl-5-methyl-1H-imidazole-4-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid (CID 91827354) is (2S)-2-[(2-benzhydryl-5-methyl-1H-imidazole-4-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[(2-benzhydryl-5-methyl-1H-imidazole-4-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[(2-benzhydryl-5-methyl-1H-imidazole-4-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid is Cc1[nH]c(C(c2ccccc2)c2ccccc2)nc1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-2-[(2-benzhydryl-5-methyl-1H-imidazole-4-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is RFBOIZXPIAOMAX-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-15-20(22(31)29-18(23(32)33)13-8-14-27-24(25)26)30-21(28-15)19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18-19H,8,13-14H2,1H3,(H,28,30)(H,29,31)(H,32,33)(H4,25,26,27)/t18-/m0/s1.
What are the key properties of (2S)-2-[(2-benzhydryl-5-methyl-1H-imidazole-4-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[(2-benzhydryl-5-methyl-1H-imidazole-4-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 448.53 g/mol, XLogP of 2.13, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-benzhydryl-5-methyl-1H-imidazole-4-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 91827354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).