2-acetamido-N-[(2S)-1-[(4-chlorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]-1,3-dihydroindene-2-carboxamide

C25H27ClN4O4 — CID 167000915

IUPAC2-acetamido-N-[(2S)-1-[(4-chlorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]-1,3-dihydroindene-2-carboxamide
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)C1(NC(C)=O)Cc2ccccc2C1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN4O4/c1-16(31)30-25(12-18-4-2-3-5-19(18)13-25)24(34)29-22(11-10-21(32)14-27)23(33)28-15-17-6-8-20(26)9-7-17/h2-9,14,22,27H,10-13,15H2,1H3,(H,28,33)(H,29,34)(H,30,31)/b27-14+/t22-/m0/s1
InChIKeyJNJLWMWSGQGQQB-VATWTLTGSA-N
MW482.97 g/mol
LogP2.11
Rot. Bonds10

About 2-acetamido-N-[(2S)-1-[(4-chlorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]-1,3-dihydroindene-2-carboxamide

2-acetamido-N-[(2S)-1-[(4-chlorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]-1,3-dihydroindene-2-carboxamide (PubChem CID 167000915) has the molecular formula C25H27ClN4O4 and a molecular weight of 482.97 g/mol. Its IUPAC name is 2-acetamido-N-[(2S)-1-[(4-chlorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]-1,3-dihydroindene-2-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-[(2S)-1-[(4-chlorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]-1,3-dihydroindene-2-carboxamide
PubChem CID167000915
Molecular FormulaC25H27ClN4O4
Molecular Weight482.97 g/mol
Exact Mass482.17
IUPAC Name2-acetamido-N-[(2S)-1-[(4-chlorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]-1,3-dihydroindene-2-carboxamide
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)C1(NC(C)=O)Cc2ccccc2C1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN4O4/c1-16(31)30-25(12-18-4-2-3-5-19(18)13-25)24(34)29-22(11-10-21(32)14-27)23(33)28-15-17-6-8-20(26)9-7-17/h2-9,14,22,27H,10-13,15H2,1H3,(H,28,33)(H,29,34)(H,30,31)/b27-14+/t22-/m0/s1
InChIKeyJNJLWMWSGQGQQB-VATWTLTGSA-N
XLogP2.11
TPSA128.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 52.11
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

1-acetamido-N-[(2S)-1-(benzylamino)-6-imino-1,5-dioxohexan-2-yl]cyclopentane-1-carboxamide
CID 167000800
(2S)-2-[(2-acetamidoacetyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167000065
1-amino-N-[(2S)-1-[(4-chlorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]cyclopentane-1-carboxamide
CID 167001137
(2S)-2-[(2-acetamido-2-ethylbutanoyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167001123
(2S)-2-[[(2S)-2-acetamido-3-cyclopentylpropanoyl]amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167001122
(2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-N-benzyl-6-imino-5-oxohexanamide
CID 167000283
(2S)-2-[[(2S)-2-acetamido-2-phenylacetyl]amino]-6-imino-N-[(4-methylphenyl)methyl]-5-oxohexanamide
CID 167000292
(4S)-4-acetamido-5-[[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid
CID 167000598
(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-fluorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167001121
(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-cyclopropylacetyl]amino]-6-imino-N-[(4-methoxyphenyl)methyl]-5-oxohexanamide
CID 167000282

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(2S)-1-[(4-chlorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]-1,3-dihydroindene-2-carboxamide?
The IUPAC name of 2-acetamido-N-[(2S)-1-[(4-chlorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]-1,3-dihydroindene-2-carboxamide (CID 167000915) is 2-acetamido-N-[(2S)-1-[(4-chlorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]-1,3-dihydroindene-2-carboxamide.
What is the SMILES notation for 2-acetamido-N-[(2S)-1-[(4-chlorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]-1,3-dihydroindene-2-carboxamide?
The canonical SMILES for 2-acetamido-N-[(2S)-1-[(4-chlorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]-1,3-dihydroindene-2-carboxamide is [H]/N=C/C(=O)CC[C@H](NC(=O)C1(NC(C)=O)Cc2ccccc2C1)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 2-acetamido-N-[(2S)-1-[(4-chlorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]-1,3-dihydroindene-2-carboxamide?
The InChIKey is JNJLWMWSGQGQQB-VATWTLTGSA-N. The full InChI is InChI=1S/C25H27ClN4O4/c1-16(31)30-25(12-18-4-2-3-5-19(18)13-25)24(34)29-22(11-10-21(32)14-27)23(33)28-15-17-6-8-20(26)9-7-17/h2-9,14,22,27H,10-13,15H2,1H3,(H,28,33)(H,29,34)(H,30,31)/b27-14+/t22-/m0/s1.
What are the key properties of 2-acetamido-N-[(2S)-1-[(4-chlorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]-1,3-dihydroindene-2-carboxamide?
2-acetamido-N-[(2S)-1-[(4-chlorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]-1,3-dihydroindene-2-carboxamide has a molecular weight of 482.97 g/mol, XLogP of 2.11, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(2S)-1-[(4-chlorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]-1,3-dihydroindene-2-carboxamide is sourced from PubChem (CID 167000915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).