methyl N-[(2S)-1-[2-methylpropyl-[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate

C32H39N5O4S2 — CID 66639729

About methyl N-[(2S)-1-[2-methylpropyl-[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate

methyl N-[(2S)-1-[2-methylpropyl-[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate (PubChem CID 66639729) has the molecular formula C32H39N5O4S2 and a molecular weight of 621.83 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-methylpropyl-[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-methylpropyl-[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate
• PubChem CID: 66639729
• Molecular Formula: C32H39N5O4S2
• Molecular Weight: 621.83 g/mol
• Exact Mass: 621.24
• IUPAC Name: methyl N-[(2S)-1-[2-methylpropyl-[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate
• SMILES: COC(=O)N(c1cncs1)[C@@H](Cc1ccccc1)CN(CC(C)C)C[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1
• InChI: InChI=1S/C32H39N5O4S2/c1-24(2)18-36(19-27(14-25-10-6-4-7-11-25)35-31(38)41-21-29-16-33-22-42-29)20-28(15-26-12-8-5-9-13-26)37(32(39)40-3)30-17-34-23-43-30/h4-13,16-17,22-24,27-28H,14-15,18-21H2,1-3H3,(H,35,38)/t27-,28+/m1/s1
• InChIKey: ZTKZISQUUZTDCI-IZLXSDGUSA-N
• XLogP: 6.28
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.83
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-methylpropyl-[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-methylpropyl-[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate (CID 66639729) is methyl N-[(2S)-1-[2-methylpropyl-[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-methylpropyl-[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-methylpropyl-[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate is COC(=O)N(c1cncs1)[C@@H](Cc1ccccc1)CN(CC(C)C)C[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1.

What is the InChIKey of methyl N-[(2S)-1-[2-methylpropyl-[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate?

The InChIKey is ZTKZISQUUZTDCI-IZLXSDGUSA-N. The full InChI is InChI=1S/C32H39N5O4S2/c1-24(2)18-36(19-27(14-25-10-6-4-7-11-25)35-31(38)41-21-29-16-33-22-42-29)20-28(15-26-12-8-5-9-13-26)37(32(39)40-3)30-17-34-23-43-30/h4-13,16-17,22-24,27-28H,14-15,18-21H2,1-3H3,(H,35,38)/t27-,28+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[2-methylpropyl-[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate?

methyl N-[(2S)-1-[2-methylpropyl-[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate has a molecular weight of 621.83 g/mol, XLogP of 6.28, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-methylpropyl-[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate is sourced from PubChem (CID 66639729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).