4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-3-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide

C43H50N8O5S — CID 85364156

IUPAC4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-3-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide
SMILESNC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2csc3ccccc23)NC(=O)C2CCCNC2)CCNCC1
InChIInChI=1S/C43H50N8O5S/c44-42(56)43(16-19-45-20-17-43)51-41(55)34(21-27-9-2-1-3-10-27)49-39(53)35(22-29-25-47-33-14-6-4-12-31(29)33)50-40(54)36(48-38(52)28-11-8-18-46-24-28)23-30-26-57-37-15-7-5-13-32(30)37/h1-7,9-10,12-15,25-26,28,34-36,45-47H,8,11,16-24H2,(H2,44,56)(H,48,52)(H,49,53)(H,50,54)(H,51,55)/t28?,34-,35+,36+/m0/s1
InChIKeyIPMQOGDSJZQLFX-BIBZJUPHSA-N
MW790.99 g/mol
LogP2.59
Rot. Bonds15

About 4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-3-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide

4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-3-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide (PubChem CID 85364156) has the molecular formula C43H50N8O5S and a molecular weight of 790.99 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-3-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-3-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide
PubChem CID85364156
Molecular FormulaC43H50N8O5S
Molecular Weight790.99 g/mol
Exact Mass790.36
IUPAC Name4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-3-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide
SMILESNC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2csc3ccccc23)NC(=O)C2CCCNC2)CCNCC1
InChIInChI=1S/C43H50N8O5S/c44-42(56)43(16-19-45-20-17-43)51-41(55)34(21-27-9-2-1-3-10-27)49-39(53)35(22-29-25-47-33-14-6-4-12-31(29)33)50-40(54)36(48-38(52)28-11-8-18-46-24-28)23-30-26-57-37-15-7-5-13-32(30)37/h1-7,9-10,12-15,25-26,28,34-36,45-47H,8,11,16-24H2,(H2,44,56)(H,48,52)(H,49,53)(H,50,54)(H,51,55)/t28?,34-,35+,36+/m0/s1
InChIKeyIPMQOGDSJZQLFX-BIBZJUPHSA-N
XLogP2.59
TPSA199.34 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.99
LogP ≤ 52.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-3-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]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 4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-3-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide?
The IUPAC name of 4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-3-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide (CID 85364156) is 4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-3-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide.
What is the SMILES notation for 4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-3-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide?
The canonical SMILES for 4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-3-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide is NC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2csc3ccccc23)NC(=O)C2CCCNC2)CCNCC1.
What is the InChIKey of 4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-3-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide?
The InChIKey is IPMQOGDSJZQLFX-BIBZJUPHSA-N. The full InChI is InChI=1S/C43H50N8O5S/c44-42(56)43(16-19-45-20-17-43)51-41(55)34(21-27-9-2-1-3-10-27)49-39(53)35(22-29-25-47-33-14-6-4-12-31(29)33)50-40(54)36(48-38(52)28-11-8-18-46-24-28)23-30-26-57-37-15-7-5-13-32(30)37/h1-7,9-10,12-15,25-26,28,34-36,45-47H,8,11,16-24H2,(H2,44,56)(H,48,52)(H,49,53)(H,50,54)(H,51,55)/t28?,34-,35+,36+/m0/s1.
What are the key properties of 4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-3-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide?
4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-3-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide has a molecular weight of 790.99 g/mol, XLogP of 2.59, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-3-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide is sourced from PubChem (CID 85364156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).