(2S)-5-(diaminomethylideneamino)-2-[[5-[naphthalen-2-yl(phenyl)methyl]thiophene-2-carbonyl]amino]pentanoic acid

C28H28N4O3S — CID 155525092

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[5-[naphthalen-2-yl(phenyl)methyl]thiophene-2-carbonyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1ccc(C(c2ccccc2)c2ccc3ccccc3c2)s1)C(=O)O
InChIInChI=1S/C28H28N4O3S/c29-28(30)31-16-6-11-22(27(34)35)32-26(33)24-15-14-23(36-24)25(19-8-2-1-3-9-19)21-13-12-18-7-4-5-10-20(18)17-21/h1-5,7-10,12-15,17,22,25H,6,11,16H2,(H,32,33)(H,34,35)(H4,29,30,31)/t22-,25?/m0/s1
InChIKeyWXMSVHMQMVYHIZ-XADRRFQNSA-N
MW500.62 g/mol
LogP4.32
Rot. Bonds10

About (2S)-5-(diaminomethylideneamino)-2-[[5-[naphthalen-2-yl(phenyl)methyl]thiophene-2-carbonyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[5-[naphthalen-2-yl(phenyl)methyl]thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 155525092) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[5-[naphthalen-2-yl(phenyl)methyl]thiophene-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[5-[naphthalen-2-yl(phenyl)methyl]thiophene-2-carbonyl]amino]pentanoic acid
PubChem CID155525092
Molecular FormulaC28H28N4O3S
Molecular Weight500.62 g/mol
Exact Mass500.19
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[5-[naphthalen-2-yl(phenyl)methyl]thiophene-2-carbonyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1ccc(C(c2ccccc2)c2ccc3ccccc3c2)s1)C(=O)O
InChIInChI=1S/C28H28N4O3S/c29-28(30)31-16-6-11-22(27(34)35)32-26(33)24-15-14-23(36-24)25(19-8-2-1-3-9-19)21-13-12-18-7-4-5-10-20(18)17-21/h1-5,7-10,12-15,17,22,25H,6,11,16H2,(H,32,33)(H,34,35)(H4,29,30,31)/t22-,25?/m0/s1
InChIKeyWXMSVHMQMVYHIZ-XADRRFQNSA-N
XLogP4.32
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 54.32
H-Bond Donors ≤ 54
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-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 143710061
(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
5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid
CID 174579623
(2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 174603013
2-[(2-benzhydryl-4-methyl-1,3-oxazole-5-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 123280512
(2S)-2-[(2-benzhydryl-5-methyl-1H-imidazole-4-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 91827354
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175731663
(2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid
CID 146472259
5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid
CID 142026144
5-[[2-(1H-azepin-2-yl)acetyl]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid
CID 174588393
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]pentanoyl]amino]pentanoic acid
CID 139413769

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[5-[naphthalen-2-yl(phenyl)methyl]thiophene-2-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[5-[naphthalen-2-yl(phenyl)methyl]thiophene-2-carbonyl]amino]pentanoic acid (CID 155525092) is (2S)-5-(diaminomethylideneamino)-2-[[5-[naphthalen-2-yl(phenyl)methyl]thiophene-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[5-[naphthalen-2-yl(phenyl)methyl]thiophene-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[5-[naphthalen-2-yl(phenyl)methyl]thiophene-2-carbonyl]amino]pentanoic acid is NC(N)=NCCC[C@H](NC(=O)c1ccc(C(c2ccccc2)c2ccc3ccccc3c2)s1)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[5-[naphthalen-2-yl(phenyl)methyl]thiophene-2-carbonyl]amino]pentanoic acid?
The InChIKey is WXMSVHMQMVYHIZ-XADRRFQNSA-N. The full InChI is InChI=1S/C28H28N4O3S/c29-28(30)31-16-6-11-22(27(34)35)32-26(33)24-15-14-23(36-24)25(19-8-2-1-3-9-19)21-13-12-18-7-4-5-10-20(18)17-21/h1-5,7-10,12-15,17,22,25H,6,11,16H2,(H,32,33)(H,34,35)(H4,29,30,31)/t22-,25?/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[5-[naphthalen-2-yl(phenyl)methyl]thiophene-2-carbonyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[5-[naphthalen-2-yl(phenyl)methyl]thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 500.62 g/mol, XLogP of 4.32, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[5-[naphthalen-2-yl(phenyl)methyl]thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 155525092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).