1-(N-[(2R)-2-acetamidopropanoyl]-4-methylanilino)-N-benzhydrylcyclopentane-1-carboxamide

C31H35N3O3 — CID 41187957

IUPAC1-(N-[(2R)-2-acetamidopropanoyl]-4-methylanilino)-N-benzhydrylcyclopentane-1-carboxamide
SMILESCC(=O)N[C@H](C)C(=O)N(c1ccc(C)cc1)C1(C(=O)NC(c2ccccc2)c2ccccc2)CCCC1
InChIInChI=1S/C31H35N3O3/c1-22-16-18-27(19-17-22)34(29(36)23(2)32-24(3)35)31(20-10-11-21-31)30(37)33-28(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-19,23,28H,10-11,20-21H2,1-3H3,(H,32,35)(H,33,37)/t23-/m1/s1
InChIKeyKJIFQQCXYHSCRC-HSZRJFAPSA-N
MW497.64 g/mol
LogP5.07
Rot. Bonds8

About 1-(N-[(2R)-2-acetamidopropanoyl]-4-methylanilino)-N-benzhydrylcyclopentane-1-carboxamide

1-(N-[(2R)-2-acetamidopropanoyl]-4-methylanilino)-N-benzhydrylcyclopentane-1-carboxamide (PubChem CID 41187957) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is 1-(N-[(2R)-2-acetamidopropanoyl]-4-methylanilino)-N-benzhydrylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-(N-[(2R)-2-acetamidopropanoyl]-4-methylanilino)-N-benzhydrylcyclopentane-1-carboxamide
PubChem CID41187957
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name1-(N-[(2R)-2-acetamidopropanoyl]-4-methylanilino)-N-benzhydrylcyclopentane-1-carboxamide
SMILESCC(=O)N[C@H](C)C(=O)N(c1ccc(C)cc1)C1(C(=O)NC(c2ccccc2)c2ccccc2)CCCC1
InChIInChI=1S/C31H35N3O3/c1-22-16-18-27(19-17-22)34(29(36)23(2)32-24(3)35)31(20-10-11-21-31)30(37)33-28(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-19,23,28H,10-11,20-21H2,1-3H3,(H,32,35)(H,33,37)/t23-/m1/s1
InChIKeyKJIFQQCXYHSCRC-HSZRJFAPSA-N
XLogP5.07
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(N-[(2R)-2-acetamidopropanoyl]-4-methylanilino)-N-benzhydrylcyclopentane-1-carboxamide?
The IUPAC name of 1-(N-[(2R)-2-acetamidopropanoyl]-4-methylanilino)-N-benzhydrylcyclopentane-1-carboxamide (CID 41187957) is 1-(N-[(2R)-2-acetamidopropanoyl]-4-methylanilino)-N-benzhydrylcyclopentane-1-carboxamide.
What is the SMILES notation for 1-(N-[(2R)-2-acetamidopropanoyl]-4-methylanilino)-N-benzhydrylcyclopentane-1-carboxamide?
The canonical SMILES for 1-(N-[(2R)-2-acetamidopropanoyl]-4-methylanilino)-N-benzhydrylcyclopentane-1-carboxamide is CC(=O)N[C@H](C)C(=O)N(c1ccc(C)cc1)C1(C(=O)NC(c2ccccc2)c2ccccc2)CCCC1.
What is the InChIKey of 1-(N-[(2R)-2-acetamidopropanoyl]-4-methylanilino)-N-benzhydrylcyclopentane-1-carboxamide?
The InChIKey is KJIFQQCXYHSCRC-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-22-16-18-27(19-17-22)34(29(36)23(2)32-24(3)35)31(20-10-11-21-31)30(37)33-28(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-19,23,28H,10-11,20-21H2,1-3H3,(H,32,35)(H,33,37)/t23-/m1/s1.
What are the key properties of 1-(N-[(2R)-2-acetamidopropanoyl]-4-methylanilino)-N-benzhydrylcyclopentane-1-carboxamide?
1-(N-[(2R)-2-acetamidopropanoyl]-4-methylanilino)-N-benzhydrylcyclopentane-1-carboxamide has a molecular weight of 497.64 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-[(2R)-2-acetamidopropanoyl]-4-methylanilino)-N-benzhydrylcyclopentane-1-carboxamide is sourced from PubChem (CID 41187957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).