N-[1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-1,3-thiazole-2-carboxamide

C36H41N7O6S — CID 164618668

About N-[1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-1,3-thiazole-2-carboxamide

N-[1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-1,3-thiazole-2-carboxamide (PubChem CID 164618668) has the molecular formula C36H41N7O6S and a molecular weight of 699.83 g/mol. Its IUPAC name is N-[1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-1,3-thiazole-2-carboxamide
• PubChem CID: 164618668
• Molecular Formula: C36H41N7O6S
• Molecular Weight: 699.83 g/mol
• Exact Mass: 699.28
• IUPAC Name: N-[1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-1,3-thiazole-2-carboxamide
• SMILES: C[C@H](NC(=O)N1CCC(NC(=O)c2nccs2)CC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C36H41N7O6S/c1-22(39-35(48)43-15-12-25(13-16-43)40-33(47)34-37-14-17-50-34)31(45)42-29(19-24-20-38-27-11-7-6-10-26(24)27)32(46)41-28(30(44)36(2)21-49-36)18-23-8-4-3-5-9-23/h3-11,14,17,20,22,25,28-29,38H,12-13,15-16,18-19,21H2,1-2H3,(H,39,48)(H,40,47)(H,41,46)(H,42,45)/t22-,28-,29-,36+/m0/s1
• InChIKey: DFINWNNMGCBCLX-BGCNNDQISA-N
• XLogP: 2.73
• TPSA: 177.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.83
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-1,3-thiazole-2-carboxamide?

The IUPAC name of N-[1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-1,3-thiazole-2-carboxamide (CID 164618668) is N-[1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-1,3-thiazole-2-carboxamide.

What is the SMILES notation for N-[1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-[1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-1,3-thiazole-2-carboxamide is C[C@H](NC(=O)N1CCC(NC(=O)c2nccs2)CC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1.

What is the InChIKey of N-[1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-1,3-thiazole-2-carboxamide?

The InChIKey is DFINWNNMGCBCLX-BGCNNDQISA-N. The full InChI is InChI=1S/C36H41N7O6S/c1-22(39-35(48)43-15-12-25(13-16-43)40-33(47)34-37-14-17-50-34)31(45)42-29(19-24-20-38-27-11-7-6-10-26(24)27)32(46)41-28(30(44)36(2)21-49-36)18-23-8-4-3-5-9-23/h3-11,14,17,20,22,25,28-29,38H,12-13,15-16,18-19,21H2,1-2H3,(H,39,48)(H,40,47)(H,41,46)(H,42,45)/t22-,28-,29-,36+/m0/s1.

What are the key properties of N-[1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-1,3-thiazole-2-carboxamide?

N-[1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 699.83 g/mol, XLogP of 2.73, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 164618668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).