2-[(2-benzhydryl-4-methyl-1,3-oxazole-5-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid

C24H27N5O4 — CID 123280512

IUPAC2-[(2-benzhydryl-4-methyl-1,3-oxazole-5-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCc1nc(C(c2ccccc2)c2ccccc2)oc1C(=O)NC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C24H27N5O4/c1-15-20(21(30)29-18(23(31)32)13-8-14-27-24(25)26)33-22(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,29,30)(H,31,32)(H4,25,26,27)
InChIKeyRJOLGHACSYBAFP-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.40
Rot. Bonds10

About 2-[(2-benzhydryl-4-methyl-1,3-oxazole-5-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid

2-[(2-benzhydryl-4-methyl-1,3-oxazole-5-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 123280512) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[(2-benzhydryl-4-methyl-1,3-oxazole-5-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name2-[(2-benzhydryl-4-methyl-1,3-oxazole-5-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID123280512
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name2-[(2-benzhydryl-4-methyl-1,3-oxazole-5-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCc1nc(C(c2ccccc2)c2ccccc2)oc1C(=O)NC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C24H27N5O4/c1-15-20(21(30)29-18(23(31)32)13-8-14-27-24(25)26)33-22(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,29,30)(H,31,32)(H4,25,26,27)
InChIKeyRJOLGHACSYBAFP-UHFFFAOYSA-N
XLogP2.40
TPSA156.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[(2-benzhydryl-5-methyl-1H-imidazole-4-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 91827354
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)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25158029
(2S)-2-[[5-[bis(4-methoxyphenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155535658
(2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid
CID 146472259
(2S)-2-[[2-[(2S)-1-[(4-benzoylbenzoyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 138747422
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
CID 45108589
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoic acid
CID 10359590
5-(diaminomethylideneamino)-2-[[2-[1-(1H-indole-2-carbonylamino)-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 123600147
(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-(quinoline-2-carbonylamino)butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 127036518
methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzhydryl-4-methyl-1,3-oxazole-5-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of 2-[(2-benzhydryl-4-methyl-1,3-oxazole-5-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid (CID 123280512) is 2-[(2-benzhydryl-4-methyl-1,3-oxazole-5-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for 2-[(2-benzhydryl-4-methyl-1,3-oxazole-5-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for 2-[(2-benzhydryl-4-methyl-1,3-oxazole-5-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid is Cc1nc(C(c2ccccc2)c2ccccc2)oc1C(=O)NC(CCCN=C(N)N)C(=O)O.
What is the InChIKey of 2-[(2-benzhydryl-4-methyl-1,3-oxazole-5-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is RJOLGHACSYBAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-15-20(21(30)29-18(23(31)32)13-8-14-27-24(25)26)33-22(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,29,30)(H,31,32)(H4,25,26,27).
What are the key properties of 2-[(2-benzhydryl-4-methyl-1,3-oxazole-5-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
2-[(2-benzhydryl-4-methyl-1,3-oxazole-5-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 449.51 g/mol, XLogP of 2.40, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzhydryl-4-methyl-1,3-oxazole-5-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 123280512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).