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

C40H48N10O5S2 — CID 25185047

About 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-2-yl)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)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-2-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]piperidine-4-carboxamide (PubChem CID 25185047) has the molecular formula C40H48N10O5S2 and a molecular weight of 813.02 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-2-yl)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)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-2-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]piperidine-4-carboxamide
• PubChem CID: 25185047
• Molecular Formula: C40H48N10O5S2
• Molecular Weight: 813.02 g/mol
• Exact Mass: 812.33
• IUPAC Name: 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-2-yl)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](Cc2cc3ccccc3s2)NC(=O)C2(N)CCNCC2)CCNCC1
• InChI: InChI=1S/C40H48N10O5S2/c41-37(54)40(11-15-44-16-12-40)50-36(53)31(19-26-22-56-23-46-26)48-34(51)30(18-25-21-45-29-7-3-2-6-28(25)29)47-35(52)32(49-38(55)39(42)9-13-43-14-10-39)20-27-17-24-5-1-4-8-33(24)57-27/h1-8,17,21-23,30-32,43-45H,9-16,18-20,42H2,(H2,41,54)(H,47,52)(H,48,51)(H,49,55)(H,50,53)/t30-,31+,32-/m1/s1
• InChIKey: MESPYAXKKXVITR-YKILCQELSA-N
• XLogP: 1.13
• TPSA: 238.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.02
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-2-yl)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)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-2-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]piperidine-4-carboxamide (CID 25185047) is 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-2-yl)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)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-2-yl)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)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-2-yl)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](Cc2cc3ccccc3s2)NC(=O)C2(N)CCNCC2)CCNCC1.

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

The InChIKey is MESPYAXKKXVITR-YKILCQELSA-N. The full InChI is InChI=1S/C40H48N10O5S2/c41-37(54)40(11-15-44-16-12-40)50-36(53)31(19-26-22-56-23-46-26)48-34(51)30(18-25-21-45-29-7-3-2-6-28(25)29)47-35(52)32(49-38(55)39(42)9-13-43-14-10-39)20-27-17-24-5-1-4-8-33(24)57-27/h1-8,17,21-23,30-32,43-45H,9-16,18-20,42H2,(H2,41,54)(H,47,52)(H,48,51)(H,49,55)(H,50,53)/t30-,31+,32-/m1/s1.

What are the key properties of 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-2-yl)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)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-2-yl)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 813.02 g/mol, XLogP of 1.13, 15 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(4-aminopiperidine-4-carbonyl)amino]-3-(1-benzothiophen-2-yl)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 25185047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).