1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-pyridin-3-ylpiperidine-1,4-dicarboxamide

C39H43ClN6O4 — CID 132528969

IUPAC1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-pyridin-3-ylpiperidine-1,4-dicarboxamide
SMILESO=C(Nc1cccnc1)C1CCN(C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc2ccccc2Cl)CC1
InChIInChI=1S/C39H43ClN6O4/c40-33-16-8-7-14-31(33)26-42-37(48)34(19-17-28-10-3-1-4-11-28)44-38(49)35(20-18-29-12-5-2-6-13-29)45-39(50)46-24-21-30(22-25-46)36(47)43-32-15-9-23-41-27-32/h1-16,23,27,30,34-35H,17-22,24-26H2,(H,42,48)(H,43,47)(H,44,49)(H,45,50)/t34-,35-/m0/s1
InChIKeyLDTZFQCMQBEDLC-PXLJZGITSA-N
MW695.26 g/mol
LogP5.53
Rot. Bonds14

About 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-pyridin-3-ylpiperidine-1,4-dicarboxamide

1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-pyridin-3-ylpiperidine-1,4-dicarboxamide (PubChem CID 132528969) has the molecular formula C39H43ClN6O4 and a molecular weight of 695.26 g/mol. Its IUPAC name is 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-pyridin-3-ylpiperidine-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-pyridin-3-ylpiperidine-1,4-dicarboxamide
PubChem CID132528969
Molecular FormulaC39H43ClN6O4
Molecular Weight695.26 g/mol
Exact Mass694.30
IUPAC Name1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-pyridin-3-ylpiperidine-1,4-dicarboxamide
SMILESO=C(Nc1cccnc1)C1CCN(C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc2ccccc2Cl)CC1
InChIInChI=1S/C39H43ClN6O4/c40-33-16-8-7-14-31(33)26-42-37(48)34(19-17-28-10-3-1-4-11-28)44-38(49)35(20-18-29-12-5-2-6-13-29)45-39(50)46-24-21-30(22-25-46)36(47)43-32-15-9-23-41-27-32/h1-16,23,27,30,34-35H,17-22,24-26H2,(H,42,48)(H,43,47)(H,44,49)(H,45,50)/t34-,35-/m0/s1
InChIKeyLDTZFQCMQBEDLC-PXLJZGITSA-N
XLogP5.53
TPSA132.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.26
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-pyridin-3-ylpiperidine-1,4-dicarboxamide 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 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-pyridin-3-ylpiperidine-1,4-dicarboxamide?
The IUPAC name of 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-pyridin-3-ylpiperidine-1,4-dicarboxamide (CID 132528969) is 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-pyridin-3-ylpiperidine-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-pyridin-3-ylpiperidine-1,4-dicarboxamide?
The canonical SMILES for 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-pyridin-3-ylpiperidine-1,4-dicarboxamide is O=C(Nc1cccnc1)C1CCN(C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc2ccccc2Cl)CC1.
What is the InChIKey of 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-pyridin-3-ylpiperidine-1,4-dicarboxamide?
The InChIKey is LDTZFQCMQBEDLC-PXLJZGITSA-N. The full InChI is InChI=1S/C39H43ClN6O4/c40-33-16-8-7-14-31(33)26-42-37(48)34(19-17-28-10-3-1-4-11-28)44-38(49)35(20-18-29-12-5-2-6-13-29)45-39(50)46-24-21-30(22-25-46)36(47)43-32-15-9-23-41-27-32/h1-16,23,27,30,34-35H,17-22,24-26H2,(H,42,48)(H,43,47)(H,44,49)(H,45,50)/t34-,35-/m0/s1.
What are the key properties of 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-pyridin-3-ylpiperidine-1,4-dicarboxamide?
1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-pyridin-3-ylpiperidine-1,4-dicarboxamide has a molecular weight of 695.26 g/mol, XLogP of 5.53, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-pyridin-3-ylpiperidine-1,4-dicarboxamide is sourced from PubChem (CID 132528969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).