N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide

C35H48N4O5 — CID 92851461

About N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide

N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide (PubChem CID 92851461) has the molecular formula C35H48N4O5 and a molecular weight of 604.79 g/mol. Its IUPAC name is N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide
• PubChem CID: 92851461
• Molecular Formula: C35H48N4O5
• Molecular Weight: 604.79 g/mol
• Exact Mass: 604.36
• IUPAC Name: N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide
• SMILES: CCN(CC)CCCN(C(=O)c1ccc(-c2ccccc2)[nH]1)[C@H](C(=O)NC1CCCCC1)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C35H48N4O5/c1-6-38(7-2)21-14-22-39(35(41)29-20-19-28(37-29)25-15-10-8-11-16-25)32(34(40)36-27-17-12-9-13-18-27)26-23-30(42-3)33(44-5)31(24-26)43-4/h8,10-11,15-16,19-20,23-24,27,32,37H,6-7,9,12-14,17-18,21-22H2,1-5H3,(H,36,40)/t32-/m0/s1
• InChIKey: QRDILYYXMGFWQG-YTTGMZPUSA-N
• XLogP: 6.07
• TPSA: 96.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide (CID 92851461) is N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide is CCN(CC)CCCN(C(=O)c1ccc(-c2ccccc2)[nH]1)[C@H](C(=O)NC1CCCCC1)c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide?

The InChIKey is QRDILYYXMGFWQG-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H48N4O5/c1-6-38(7-2)21-14-22-39(35(41)29-20-19-28(37-29)25-15-10-8-11-16-25)32(34(40)36-27-17-12-9-13-18-27)26-23-30(42-3)33(44-5)31(24-26)43-4/h8,10-11,15-16,19-20,23-24,27,32,37H,6-7,9,12-14,17-18,21-22H2,1-5H3,(H,36,40)/t32-/m0/s1.

What are the key properties of N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide?

N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide has a molecular weight of 604.79 g/mol, XLogP of 6.07, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 92851461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).