N-[1-cyclohexyl-2-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C29H40N4O2 — CID 174565743

IUPACN-[1-cyclohexyl-2-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCC[C@H]1c1cccc(N(C)c2ccccc2)c1)C1CCCCC1
InChIInChI=1S/C29H40N4O2/c1-21(30-2)28(34)31-27(22-12-6-4-7-13-22)29(35)33-19-11-18-26(33)23-14-10-17-25(20-23)32(3)24-15-8-5-9-16-24/h5,8-10,14-17,20-22,26-27,30H,4,6-7,11-13,18-19H2,1-3H3,(H,31,34)/t21?,26-,27?/m0/s1
InChIKeyGFMXUCQHQDTRER-NGRVGSHDSA-N
MW476.67 g/mol
LogP4.79
Rot. Bonds8

About N-[1-cyclohexyl-2-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

N-[1-cyclohexyl-2-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 174565743) has the molecular formula C29H40N4O2 and a molecular weight of 476.67 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-2-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID174565743
Molecular FormulaC29H40N4O2
Molecular Weight476.67 g/mol
Exact Mass476.32
IUPAC NameN-[1-cyclohexyl-2-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCC[C@H]1c1cccc(N(C)c2ccccc2)c1)C1CCCCC1
InChIInChI=1S/C29H40N4O2/c1-21(30-2)28(34)31-27(22-12-6-4-7-13-22)29(35)33-19-11-18-26(33)23-14-10-17-25(20-23)32(3)24-15-8-5-9-16-24/h5,8-10,14-17,20-22,26-27,30H,4,6-7,11-13,18-19H2,1-3H3,(H,31,34)/t21?,26-,27?/m0/s1
InChIKeyGFMXUCQHQDTRER-NGRVGSHDSA-N
XLogP4.79
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.67
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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(2S)-N-[(1S)-2-[(2S)-2-[5-(1-benzofuran-3-yl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of N-[1-cyclohexyl-2-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 174565743) is N-[1-cyclohexyl-2-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[1-cyclohexyl-2-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for N-[1-cyclohexyl-2-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CNC(C)C(=O)NC(C(=O)N1CCC[C@H]1c1cccc(N(C)c2ccccc2)c1)C1CCCCC1.
What is the InChIKey of N-[1-cyclohexyl-2-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is GFMXUCQHQDTRER-NGRVGSHDSA-N. The full InChI is InChI=1S/C29H40N4O2/c1-21(30-2)28(34)31-27(22-12-6-4-7-13-22)29(35)33-19-11-18-26(33)23-14-10-17-25(20-23)32(3)24-15-8-5-9-16-24/h5,8-10,14-17,20-22,26-27,30H,4,6-7,11-13,18-19H2,1-3H3,(H,31,34)/t21?,26-,27?/m0/s1.
What are the key properties of N-[1-cyclohexyl-2-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
N-[1-cyclohexyl-2-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 476.67 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-2-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 174565743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).