(2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(furan-2-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide

C26H27N5O6S2 — CID 7134310

About (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(furan-2-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide

(2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(furan-2-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide (PubChem CID 7134310) has the molecular formula C26H27N5O6S2 and a molecular weight of 569.67 g/mol. Its IUPAC name is (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(furan-2-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(furan-2-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide
• PubChem CID: 7134310
• Molecular Formula: C26H27N5O6S2
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.14
• IUPAC Name: (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(furan-2-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide
• SMILES: NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2cccs2)CCN1C(=O)c1ccco1
• InChI: InChI=1S/C26H27N5O6S2/c27-24(32)20(13-16-15-28-19-6-2-1-5-18(16)19)29-25(33)21-14-17(30-39(35,36)23-8-4-12-38-23)9-10-31(21)26(34)22-7-3-11-37-22/h1-8,11-12,15,17,20-21,28,30H,9-10,13-14H2,(H2,27,32)(H,29,33)/t17-,20+,21-/m0/s1
• InChIKey: AFOISLVWFIRGEI-WMQCIHAUSA-N
• XLogP: 1.99
• TPSA: 167.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(furan-2-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(furan-2-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide (CID 7134310) is (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(furan-2-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(furan-2-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide?

The canonical SMILES for (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(furan-2-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide is NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2cccs2)CCN1C(=O)c1ccco1.

What is the InChIKey of (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(furan-2-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide?

The InChIKey is AFOISLVWFIRGEI-WMQCIHAUSA-N. The full InChI is InChI=1S/C26H27N5O6S2/c27-24(32)20(13-16-15-28-19-6-2-1-5-18(16)19)29-25(33)21-14-17(30-39(35,36)23-8-4-12-38-23)9-10-31(21)26(34)22-7-3-11-37-22/h1-8,11-12,15,17,20-21,28,30H,9-10,13-14H2,(H2,27,32)(H,29,33)/t17-,20+,21-/m0/s1.

What are the key properties of (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(furan-2-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide?

(2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(furan-2-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide has a molecular weight of 569.67 g/mol, XLogP of 1.99, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(furan-2-carbonyl)-4-(thiophen-2-ylsulfonylamino)piperidine-2-carboxamide is sourced from PubChem (CID 7134310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).