5-[[2-(1H-azepin-2-yl)acetyl]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid

C31H31N3O4S — CID 174588393

IUPAC5-[[2-(1H-azepin-2-yl)acetyl]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid
SMILESO=C(CC1=CC=CC=CN1)NCCCC(NC(=O)c1ccc(C(c2ccccc2)c2ccccc2)s1)C(=O)O
InChIInChI=1S/C31H31N3O4S/c35-28(21-24-15-8-3-9-19-32-24)33-20-10-16-25(31(37)38)34-30(36)27-18-17-26(39-27)29(22-11-4-1-5-12-22)23-13-6-2-7-14-23/h1-9,11-15,17-19,25,29,32H,10,16,20-21H2,(H,33,35)(H,34,36)(H,37,38)
InChIKeyZRSJINHCDSZAJP-UHFFFAOYSA-N
MW541.67 g/mol
LogP4.95
Rot. Bonds12

About 5-[[2-(1H-azepin-2-yl)acetyl]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid

5-[[2-(1H-azepin-2-yl)acetyl]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid (PubChem CID 174588393) has the molecular formula C31H31N3O4S and a molecular weight of 541.67 g/mol. Its IUPAC name is 5-[[2-(1H-azepin-2-yl)acetyl]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-[[2-(1H-azepin-2-yl)acetyl]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid
PubChem CID174588393
Molecular FormulaC31H31N3O4S
Molecular Weight541.67 g/mol
Exact Mass541.20
IUPAC Name5-[[2-(1H-azepin-2-yl)acetyl]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid
SMILESO=C(CC1=CC=CC=CN1)NCCCC(NC(=O)c1ccc(C(c2ccccc2)c2ccccc2)s1)C(=O)O
InChIInChI=1S/C31H31N3O4S/c35-28(21-24-15-8-3-9-19-32-24)33-20-10-16-25(31(37)38)34-30(36)27-18-17-26(39-27)29(22-11-4-1-5-12-22)23-13-6-2-7-14-23/h1-9,11-15,17-19,25,29,32H,10,16,20-21H2,(H,33,35)(H,34,36)(H,37,38)
InChIKeyZRSJINHCDSZAJP-UHFFFAOYSA-N
XLogP4.95
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.67
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[[2-(1H-azepin-2-yl)acetyl]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid with MolForge

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Related Compounds

2-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 143710061
(2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 174603013
(2S)-5-(diaminomethylideneamino)-2-[[5-[naphthalen-2-yl(phenyl)methyl]thiophene-2-carbonyl]amino]pentanoic acid
CID 155525092
(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-[[5-[bis(4-methoxyphenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155535658
5-benzhydrylthiophene-2-carboxylic acid
CID 59775040
[4-[(1S)-1-[(5-benzhydrylthiophene-2-carbonyl)amino]-2-hydroxyethyl]phenyl]carbamic acid
CID 69269566
5-[(3-amino-3-phenylpropanoyl)amino]-2-methylpentanoic acid
CID 115867289
(2S)-2-[(5-methylthiophene-2-carbonyl)amino]hexanoic acid
CID 93031784
(2S)-2-[4-(1-aminoethylideneamino)phenyl]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid
CID 59775023
(2S)-5-(carbamoylamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid
CID 127035774
2-[(5-ethylthiophene-2-carbonyl)amino]hexanoic acid
CID 43469771

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1H-azepin-2-yl)acetyl]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid?
The IUPAC name of 5-[[2-(1H-azepin-2-yl)acetyl]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid (CID 174588393) is 5-[[2-(1H-azepin-2-yl)acetyl]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 5-[[2-(1H-azepin-2-yl)acetyl]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for 5-[[2-(1H-azepin-2-yl)acetyl]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid is O=C(CC1=CC=CC=CN1)NCCCC(NC(=O)c1ccc(C(c2ccccc2)c2ccccc2)s1)C(=O)O.
What is the InChIKey of 5-[[2-(1H-azepin-2-yl)acetyl]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid?
The InChIKey is ZRSJINHCDSZAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4S/c35-28(21-24-15-8-3-9-19-32-24)33-20-10-16-25(31(37)38)34-30(36)27-18-17-26(39-27)29(22-11-4-1-5-12-22)23-13-6-2-7-14-23/h1-9,11-15,17-19,25,29,32H,10,16,20-21H2,(H,33,35)(H,34,36)(H,37,38).
What are the key properties of 5-[[2-(1H-azepin-2-yl)acetyl]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid?
5-[[2-(1H-azepin-2-yl)acetyl]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid has a molecular weight of 541.67 g/mol, XLogP of 4.95, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1H-azepin-2-yl)acetyl]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 174588393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).