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

C33H41N5O4S2 — CID 66639713

About methyl N-[(2S)-1-[3-methylbutyl-[(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-[3-methylbutyl-[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate (PubChem CID 66639713) has the molecular formula C33H41N5O4S2 and a molecular weight of 635.86 g/mol. Its IUPAC name is methyl N-[(2S)-1-[3-methylbutyl-[(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-[3-methylbutyl-[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate
• PubChem CID: 66639713
• Molecular Formula: C33H41N5O4S2
• Molecular Weight: 635.86 g/mol
• Exact Mass: 635.26
• IUPAC Name: methyl N-[(2S)-1-[3-methylbutyl-[(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(CCC(C)C)C[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1
• InChI: InChI=1S/C33H41N5O4S2/c1-25(2)14-15-37(20-28(16-26-10-6-4-7-11-26)36-32(39)42-22-30-18-34-23-43-30)21-29(17-27-12-8-5-9-13-27)38(33(40)41-3)31-19-35-24-44-31/h4-13,18-19,23-25,28-29H,14-17,20-22H2,1-3H3,(H,36,39)/t28-,29+/m1/s1
• InChIKey: ZDAAWADHXMHLLZ-WDYNHAJCSA-N
• XLogP: 6.67
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.86
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[3-methylbutyl-[(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-[3-methylbutyl-[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate (CID 66639713) is methyl N-[(2S)-1-[3-methylbutyl-[(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-[3-methylbutyl-[(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-[3-methylbutyl-[(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(CCC(C)C)C[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1.

What is the InChIKey of methyl N-[(2S)-1-[3-methylbutyl-[(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 ZDAAWADHXMHLLZ-WDYNHAJCSA-N. The full InChI is InChI=1S/C33H41N5O4S2/c1-25(2)14-15-37(20-28(16-26-10-6-4-7-11-26)36-32(39)42-22-30-18-34-23-43-30)21-29(17-27-12-8-5-9-13-27)38(33(40)41-3)31-19-35-24-44-31/h4-13,18-19,23-25,28-29H,14-17,20-22H2,1-3H3,(H,36,39)/t28-,29+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[3-methylbutyl-[(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-[3-methylbutyl-[(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 635.86 g/mol, XLogP of 6.67, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[3-methylbutyl-[(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 66639713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).