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

C40H47N9O5S2 — CID 53482204

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

4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-4-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]piperidine-4-carboxamide (PubChem CID 53482204) has the molecular formula C40H47N9O5S2 and a molecular weight of 798.01 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-4-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-4-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]piperidine-4-carboxamide
• PubChem CID: 53482204
• Molecular Formula: C40H47N9O5S2
• Molecular Weight: 798.01 g/mol
• Exact Mass: 797.31
• IUPAC Name: 4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-4-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]piperidine-4-carboxamide
• SMILES: NC(=O)C1(NC(=O)[C@H](Cc2cscn2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2csc3ccccc23)NC(=O)C2CCNCC2)CCNCC1
• InChI: InChI=1S/C40H47N9O5S2/c41-39(54)40(11-15-43-16-12-40)49-38(53)33(19-27-22-55-23-45-27)48-36(51)31(17-25-20-44-30-7-3-1-5-28(25)30)47-37(52)32(46-35(50)24-9-13-42-14-10-24)18-26-21-56-34-8-4-2-6-29(26)34/h1-8,20-24,31-33,42-44H,9-19H2,(H2,41,54)(H,46,50)(H,47,52)(H,48,51)(H,49,53)/t31-,32-,33+/m1/s1
• InChIKey: YNUBPYGQFSWUMC-SLGZMBILSA-N
• XLogP: 2.04
• TPSA: 212.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.01
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-4-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]piperidine-4-carboxamide?

The IUPAC name of 4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-4-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]piperidine-4-carboxamide (CID 53482204) is 4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-4-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]piperidine-4-carboxamide.

What is the SMILES notation for 4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-4-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]piperidine-4-carboxamide?

The canonical SMILES for 4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-4-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]piperidine-4-carboxamide is NC(=O)C1(NC(=O)[C@H](Cc2cscn2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2csc3ccccc23)NC(=O)C2CCNCC2)CCNCC1.

What is the InChIKey of 4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-4-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]piperidine-4-carboxamide?

The InChIKey is YNUBPYGQFSWUMC-SLGZMBILSA-N. The full InChI is InChI=1S/C40H47N9O5S2/c41-39(54)40(11-15-43-16-12-40)49-38(53)33(19-27-22-55-23-45-27)48-36(51)31(17-25-20-44-30-7-3-1-5-28(25)30)47-37(52)32(46-35(50)24-9-13-42-14-10-24)18-26-21-56-34-8-4-2-6-29(26)34/h1-8,20-24,31-33,42-44H,9-19H2,(H2,41,54)(H,46,50)(H,47,52)(H,48,51)(H,49,53)/t31-,32-,33+/m1/s1.

What are the key properties of 4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-4-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]piperidine-4-carboxamide?

4-[[(2S)-2-[[(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-(piperidine-4-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]piperidine-4-carboxamide has a molecular weight of 798.01 g/mol, XLogP of 2.04, 15 rotatable bonds, 8 hydrogen bond donors, and 10 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-4-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]piperidine-4-carboxamide is sourced from PubChem (CID 53482204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).