N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(2-phenylacetyl)piperidine-4-carboxamide

C39H50N4O5S — CID 5276417

IUPACN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(2-phenylacetyl)piperidine-4-carboxamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)C2CCN(C(=O)Cc3ccccc3)CC2)c2ccccc2)CC1
InChIInChI=1S/C39H50N4O5S/c1-3-43(38(45)29-31-14-16-35(17-15-31)49(2,47)48)34-20-23-41(24-21-34)25-22-36(32-12-8-5-9-13-32)40-39(46)33-18-26-42(27-19-33)37(44)28-30-10-6-4-7-11-30/h4-17,33-34,36H,3,18-29H2,1-2H3,(H,40,46)/t36-/m0/s1
InChIKeySIWQYVTWJQPWRO-BHVANESWSA-N
MW686.92 g/mol
LogP4.67
Rot. Bonds13

About N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(2-phenylacetyl)piperidine-4-carboxamide

N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(2-phenylacetyl)piperidine-4-carboxamide (PubChem CID 5276417) has the molecular formula C39H50N4O5S and a molecular weight of 686.92 g/mol. Its IUPAC name is N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(2-phenylacetyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(2-phenylacetyl)piperidine-4-carboxamide
PubChem CID5276417
Molecular FormulaC39H50N4O5S
Molecular Weight686.92 g/mol
Exact Mass686.35
IUPAC NameN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(2-phenylacetyl)piperidine-4-carboxamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)C2CCN(C(=O)Cc3ccccc3)CC2)c2ccccc2)CC1
InChIInChI=1S/C39H50N4O5S/c1-3-43(38(45)29-31-14-16-35(17-15-31)49(2,47)48)34-20-23-41(24-21-34)25-22-36(32-12-8-5-9-13-32)40-39(46)33-18-26-42(27-19-33)37(44)28-30-10-6-4-7-11-30/h4-17,33-34,36H,3,18-29H2,1-2H3,(H,40,46)/t36-/m0/s1
InChIKeySIWQYVTWJQPWRO-BHVANESWSA-N
XLogP4.67
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.92
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(2-phenylacetyl)piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(2-phenylacetyl)piperidine-4-carboxamide?
The IUPAC name of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(2-phenylacetyl)piperidine-4-carboxamide (CID 5276417) is N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(2-phenylacetyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(2-phenylacetyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(2-phenylacetyl)piperidine-4-carboxamide is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)C2CCN(C(=O)Cc3ccccc3)CC2)c2ccccc2)CC1.
What is the InChIKey of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(2-phenylacetyl)piperidine-4-carboxamide?
The InChIKey is SIWQYVTWJQPWRO-BHVANESWSA-N. The full InChI is InChI=1S/C39H50N4O5S/c1-3-43(38(45)29-31-14-16-35(17-15-31)49(2,47)48)34-20-23-41(24-21-34)25-22-36(32-12-8-5-9-13-32)40-39(46)33-18-26-42(27-19-33)37(44)28-30-10-6-4-7-11-30/h4-17,33-34,36H,3,18-29H2,1-2H3,(H,40,46)/t36-/m0/s1.
What are the key properties of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(2-phenylacetyl)piperidine-4-carboxamide?
N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(2-phenylacetyl)piperidine-4-carboxamide has a molecular weight of 686.92 g/mol, XLogP of 4.67, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(2-phenylacetyl)piperidine-4-carboxamide is sourced from PubChem (CID 5276417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).