(2S)-2-[[(2S)-2-acetamido-3-cyclopentylpropanoyl]amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide

C23H31ClN4O4 — CID 167001122

IUPAC(2S)-2-[[(2S)-2-acetamido-3-cyclopentylpropanoyl]amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](CC1CCCC1)NC(C)=O)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C23H31ClN4O4/c1-15(29)27-21(12-16-4-2-3-5-16)23(32)28-20(11-10-19(30)13-25)22(31)26-14-17-6-8-18(24)9-7-17/h6-9,13,16,20-21,25H,2-5,10-12,14H2,1H3,(H,26,31)(H,27,29)(H,28,32)/b25-13+/t20-,21-/m0/s1
InChIKeyMUSTYVSZBZBDPO-JZEGZXMSSA-N
MW462.98 g/mol
LogP2.52
Rot. Bonds12

About (2S)-2-[[(2S)-2-acetamido-3-cyclopentylpropanoyl]amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide

(2S)-2-[[(2S)-2-acetamido-3-cyclopentylpropanoyl]amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide (PubChem CID 167001122) has the molecular formula C23H31ClN4O4 and a molecular weight of 462.98 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-cyclopentylpropanoyl]amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-3-cyclopentylpropanoyl]amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
PubChem CID167001122
Molecular FormulaC23H31ClN4O4
Molecular Weight462.98 g/mol
Exact Mass462.20
IUPAC Name(2S)-2-[[(2S)-2-acetamido-3-cyclopentylpropanoyl]amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](CC1CCCC1)NC(C)=O)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C23H31ClN4O4/c1-15(29)27-21(12-16-4-2-3-5-16)23(32)28-20(11-10-19(30)13-25)22(31)26-14-17-6-8-18(24)9-7-17/h6-9,13,16,20-21,25H,2-5,10-12,14H2,1H3,(H,26,31)(H,27,29)(H,28,32)/b25-13+/t20-,21-/m0/s1
InChIKeyMUSTYVSZBZBDPO-JZEGZXMSSA-N
XLogP2.52
TPSA128.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-acetamidoacetyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167000065
(2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-N-benzyl-6-imino-5-oxohexanamide
CID 167000283
(4S)-4-acetamido-5-[[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid
CID 167000598
(2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-6-imino-N-[(4-methoxyphenyl)methyl]-5-oxohexanamide
CID 167000282
1-amino-N-[(2S)-1-[(4-chlorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]cyclopentane-1-carboxamide
CID 167001137
(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167000910
(2S)-2-[(2-acetamido-2-ethylbutanoyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167001123
2-acetamido-N-[(2S)-1-[(4-chlorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]-1,3-dihydroindene-2-carboxamide
CID 167000915
(2S)-2-acetamido-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]butanediamide
CID 167000058
(2S)-2-[[(2S)-2-acetamido-2-phenylacetyl]amino]-6-imino-N-[(4-methylphenyl)methyl]-5-oxohexanamide
CID 167000292
1-acetamido-N-[(2S)-1-(benzylamino)-6-imino-1,5-dioxohexan-2-yl]cyclopentane-1-carboxamide
CID 167000800
(2S)-1-acetyl-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]pyrrolidine-2-carboxamide
CID 167001056

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-cyclopentylpropanoyl]amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-cyclopentylpropanoyl]amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide (CID 167001122) is (2S)-2-[[(2S)-2-acetamido-3-cyclopentylpropanoyl]amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-cyclopentylpropanoyl]amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-cyclopentylpropanoyl]amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](CC1CCCC1)NC(C)=O)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-cyclopentylpropanoyl]amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide?
The InChIKey is MUSTYVSZBZBDPO-JZEGZXMSSA-N. The full InChI is InChI=1S/C23H31ClN4O4/c1-15(29)27-21(12-16-4-2-3-5-16)23(32)28-20(11-10-19(30)13-25)22(31)26-14-17-6-8-18(24)9-7-17/h6-9,13,16,20-21,25H,2-5,10-12,14H2,1H3,(H,26,31)(H,27,29)(H,28,32)/b25-13+/t20-,21-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-cyclopentylpropanoyl]amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide?
(2S)-2-[[(2S)-2-acetamido-3-cyclopentylpropanoyl]amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide has a molecular weight of 462.98 g/mol, XLogP of 2.52, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-3-cyclopentylpropanoyl]amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide is sourced from PubChem (CID 167001122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).