N-[(3S)-3-[(3-ethoxybenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide

C26H31N3O3 — CID 59475183

IUPACN-[(3S)-3-[(3-ethoxybenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide
SMILESCCOc1cccc(C(=O)N(C)[C@H](CCNC(=O)c2cccn2C)Cc2ccccc2)c1
InChIInChI=1S/C26H31N3O3/c1-4-32-23-13-8-12-21(19-23)26(31)29(3)22(18-20-10-6-5-7-11-20)15-16-27-25(30)24-14-9-17-28(24)2/h5-14,17,19,22H,4,15-16,18H2,1-3H3,(H,27,30)/t22-/m1/s1
InChIKeyFEEAYUXIGFRTRF-JOCHJYFZSA-N
MW433.55 g/mol
LogP3.93
Rot. Bonds10

About N-[(3S)-3-[(3-ethoxybenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide

N-[(3S)-3-[(3-ethoxybenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide (PubChem CID 59475183) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is N-[(3S)-3-[(3-ethoxybenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-[(3-ethoxybenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide
PubChem CID59475183
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC NameN-[(3S)-3-[(3-ethoxybenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide
SMILESCCOc1cccc(C(=O)N(C)[C@H](CCNC(=O)c2cccn2C)Cc2ccccc2)c1
InChIInChI=1S/C26H31N3O3/c1-4-32-23-13-8-12-21(19-23)26(31)29(3)22(18-20-10-6-5-7-11-20)15-16-27-25(30)24-14-9-17-28(24)2/h5-14,17,19,22H,4,15-16,18H2,1-3H3,(H,27,30)/t22-/m1/s1
InChIKeyFEEAYUXIGFRTRF-JOCHJYFZSA-N
XLogP3.93
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[(3-ethoxybenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[(3S)-3-[(3-ethoxybenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide (CID 59475183) is N-[(3S)-3-[(3-ethoxybenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(3S)-3-[(3-ethoxybenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[(3S)-3-[(3-ethoxybenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide is CCOc1cccc(C(=O)N(C)[C@H](CCNC(=O)c2cccn2C)Cc2ccccc2)c1.
What is the InChIKey of N-[(3S)-3-[(3-ethoxybenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is FEEAYUXIGFRTRF-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-4-32-23-13-8-12-21(19-23)26(31)29(3)22(18-20-10-6-5-7-11-20)15-16-27-25(30)24-14-9-17-28(24)2/h5-14,17,19,22H,4,15-16,18H2,1-3H3,(H,27,30)/t22-/m1/s1.
What are the key properties of N-[(3S)-3-[(3-ethoxybenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide?
N-[(3S)-3-[(3-ethoxybenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 433.55 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[(3-ethoxybenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 59475183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).