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

C25H31N3O2 — CID 162262767

IUPACcis-(1R,3S)-3-benzyl-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]cyclopentane-1-carboxamide
SMILES[H]/N=C(\N)c1ccc(CCC(=O)[C@H](C)NC(=O)[C@@H]2CC[C@H](Cc3ccccc3)C2)cc1
InChIInChI=1S/C25H31N3O2/c1-17(23(29)14-10-18-7-11-21(12-8-18)24(26)27)28-25(30)22-13-9-20(16-22)15-19-5-3-2-4-6-19/h2-8,11-12,17,20,22H,9-10,13-16H2,1H3,(H3,26,27)(H,28,30)/t17-,20+,22+/m0/s1
InChIKeyZZMBDEKGKNEUPN-UCNVEGJOSA-N
MW405.54 g/mol
LogP3.64
Rot. Bonds9

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

cis-(1R,3S)-3-benzyl-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]cyclopentane-1-carboxamide (PubChem CID 162262767) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is cis-(1R,3S)-3-benzyl-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-3-benzyl-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]cyclopentane-1-carboxamide
PubChem CID162262767
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Namecis-(1R,3S)-3-benzyl-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]cyclopentane-1-carboxamide
SMILES[H]/N=C(\N)c1ccc(CCC(=O)[C@H](C)NC(=O)[C@@H]2CC[C@H](Cc3ccccc3)C2)cc1
InChIInChI=1S/C25H31N3O2/c1-17(23(29)14-10-18-7-11-21(12-8-18)24(26)27)28-25(30)22-13-9-20(16-22)15-19-5-3-2-4-6-19/h2-8,11-12,17,20,22H,9-10,13-16H2,1H3,(H3,26,27)(H,28,30)/t17-,20+,22+/m0/s1
InChIKeyZZMBDEKGKNEUPN-UCNVEGJOSA-N
XLogP3.64
TPSA96.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(3-methoxyphenyl)cyclopentane-1-carboxamide
CID 160984993
cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 159292459
(1R)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-3-benzylcyclopentane-1-carboxamide
CID 161057845
trans-(1R,3R)-3-benzyl-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide
CID 157423820
(2R,4S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-1,1-dimethyl-4-phenylpiperidin-1-ium-2-carboxamide;cis-(1R,3S)-N-[(2S)-5-(4-ethanimidoylphenyl)-3-oxopentan-2-yl]-3-phenylcyclohexane-1-carboxamide
CID 157407477
[(Z)-[amino-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]phenyl]methylidene]amino] acetate
CID 172918172
acetic acid;tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate;tert-butyl N-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]carbamate;ethyl N-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]benzenecarboximidoyl]carbamate
CID 159416327
4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 158136961
trans-(1R,3R)-N-[(2S)-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide;trans-(1R,3R)-N-[(2S)-5-(4-isocyanophenyl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide
CID 172966942
(2R)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-6-(4-hydroxyphenyl)-2-(2-phenylethyl)hexanamide
CID 158669430
trans-(1R,3R)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-3-[(3-phenylphenyl)methyl]cyclopentane-1-carboxamide
CID 159674682
N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxamide;4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxylic acid
CID 158047362

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-benzyl-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]cyclopentane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-3-benzyl-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]cyclopentane-1-carboxamide (CID 162262767) is cis-(1R,3S)-3-benzyl-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-3-benzyl-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]cyclopentane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-3-benzyl-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]cyclopentane-1-carboxamide is [H]/N=C(\N)c1ccc(CCC(=O)[C@H](C)NC(=O)[C@@H]2CC[C@H](Cc3ccccc3)C2)cc1.
What is the InChIKey of cis-(1R,3S)-3-benzyl-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]cyclopentane-1-carboxamide?
The InChIKey is ZZMBDEKGKNEUPN-UCNVEGJOSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-17(23(29)14-10-18-7-11-21(12-8-18)24(26)27)28-25(30)22-13-9-20(16-22)15-19-5-3-2-4-6-19/h2-8,11-12,17,20,22H,9-10,13-16H2,1H3,(H3,26,27)(H,28,30)/t17-,20+,22+/m0/s1.
What are the key properties of cis-(1R,3S)-3-benzyl-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]cyclopentane-1-carboxamide?
cis-(1R,3S)-3-benzyl-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]cyclopentane-1-carboxamide has a molecular weight of 405.54 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-benzyl-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 162262767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).