N-[3-(4-chlorophenyl)propyl]-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide

C20H29ClN2O2S — CID 141252011

IUPACN-[3-(4-chlorophenyl)propyl]-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide
SMILESCC(C)[C@H](S)C(=O)NC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C20H29ClN2O2S/c1-14(2)17(26)18(24)23-20(11-3-4-12-20)19(25)22-13-5-6-15-7-9-16(21)10-8-15/h7-10,14,17,26H,3-6,11-13H2,1-2H3,(H,22,25)(H,23,24)/t17-/m0/s1
InChIKeyMNYAQINYFRJYLI-KRWDZBQOSA-N
MW396.98 g/mol
LogP3.77
Rot. Bonds8

About N-[3-(4-chlorophenyl)propyl]-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide

N-[3-(4-chlorophenyl)propyl]-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide (PubChem CID 141252011) has the molecular formula C20H29ClN2O2S and a molecular weight of 396.98 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)propyl]-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)propyl]-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide
PubChem CID141252011
Molecular FormulaC20H29ClN2O2S
Molecular Weight396.98 g/mol
Exact Mass396.16
IUPAC NameN-[3-(4-chlorophenyl)propyl]-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide
SMILESCC(C)[C@H](S)C(=O)NC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C20H29ClN2O2S/c1-14(2)17(26)18(24)23-20(11-3-4-12-20)19(25)22-13-5-6-15-7-9-16(21)10-8-15/h7-10,14,17,26H,3-6,11-13H2,1-2H3,(H,22,25)(H,23,24)/t17-/m0/s1
InChIKeyMNYAQINYFRJYLI-KRWDZBQOSA-N
XLogP3.77
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.98
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)propyl]-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide?
The IUPAC name of N-[3-(4-chlorophenyl)propyl]-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide (CID 141252011) is N-[3-(4-chlorophenyl)propyl]-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)propyl]-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide?
The canonical SMILES for N-[3-(4-chlorophenyl)propyl]-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide is CC(C)[C@H](S)C(=O)NC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1.
What is the InChIKey of N-[3-(4-chlorophenyl)propyl]-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide?
The InChIKey is MNYAQINYFRJYLI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H29ClN2O2S/c1-14(2)17(26)18(24)23-20(11-3-4-12-20)19(25)22-13-5-6-15-7-9-16(21)10-8-15/h7-10,14,17,26H,3-6,11-13H2,1-2H3,(H,22,25)(H,23,24)/t17-/m0/s1.
What are the key properties of N-[3-(4-chlorophenyl)propyl]-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide?
N-[3-(4-chlorophenyl)propyl]-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide has a molecular weight of 396.98 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)propyl]-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 141252011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).