cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(3-methoxyphenyl)cyclopentane-1-carboxamide

C25H31N3O3 — CID 160984993

IUPACcis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(3-methoxyphenyl)cyclopentane-1-carboxamide
SMILES[H]/N=C(\N)c1ccc(CCC(=O)[C@H](C)NC(=O)[C@@H]2CC[C@H](c3cccc(OC)c3)C2)cc1
InChIInChI=1S/C25H31N3O3/c1-16(23(29)13-8-17-6-9-18(10-7-17)24(26)27)28-25(30)21-12-11-20(14-21)19-4-3-5-22(15-19)31-2/h3-7,9-10,15-16,20-21H,8,11-14H2,1-2H3,(H3,26,27)(H,28,30)/t16-,20-,21+/m0/s1
InChIKeySZZSULRFJSCQGB-ORYQWCPZSA-N
MW421.54 g/mol
LogP3.57
Rot. Bonds9

About cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(3-methoxyphenyl)cyclopentane-1-carboxamide

cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(3-methoxyphenyl)cyclopentane-1-carboxamide (PubChem CID 160984993) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(3-methoxyphenyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(3-methoxyphenyl)cyclopentane-1-carboxamide
PubChem CID160984993
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Namecis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(3-methoxyphenyl)cyclopentane-1-carboxamide
SMILES[H]/N=C(\N)c1ccc(CCC(=O)[C@H](C)NC(=O)[C@@H]2CC[C@H](c3cccc(OC)c3)C2)cc1
InChIInChI=1S/C25H31N3O3/c1-16(23(29)13-8-17-6-9-18(10-7-17)24(26)27)28-25(30)21-12-11-20(14-21)19-4-3-5-22(15-19)31-2/h3-7,9-10,15-16,20-21H,8,11-14H2,1-2H3,(H3,26,27)(H,28,30)/t16-,20-,21+/m0/s1
InChIKeySZZSULRFJSCQGB-ORYQWCPZSA-N
XLogP3.57
TPSA105.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(3-methoxyphenyl)cyclopentane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(3-methoxyphenyl)cyclopentane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(3-methoxyphenyl)cyclopentane-1-carboxamide (CID 160984993) is cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(3-methoxyphenyl)cyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(3-methoxyphenyl)cyclopentane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(3-methoxyphenyl)cyclopentane-1-carboxamide is [H]/N=C(\N)c1ccc(CCC(=O)[C@H](C)NC(=O)[C@@H]2CC[C@H](c3cccc(OC)c3)C2)cc1.
What is the InChIKey of cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(3-methoxyphenyl)cyclopentane-1-carboxamide?
The InChIKey is SZZSULRFJSCQGB-ORYQWCPZSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-16(23(29)13-8-17-6-9-18(10-7-17)24(26)27)28-25(30)21-12-11-20(14-21)19-4-3-5-22(15-19)31-2/h3-7,9-10,15-16,20-21H,8,11-14H2,1-2H3,(H3,26,27)(H,28,30)/t16-,20-,21+/m0/s1.
What are the key properties of cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(3-methoxyphenyl)cyclopentane-1-carboxamide?
cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(3-methoxyphenyl)cyclopentane-1-carboxamide has a molecular weight of 421.54 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(3-methoxyphenyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 160984993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).