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

C36H39N5O5S2 — CID 46883343

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

1,3-thiazol-5-ylmethyl N-[(2S)-1-[(3-methoxyphenyl)methyl-[(2R)-3-phenyl-2-(1,3-thiazol-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate (PubChem CID 46883343) has the molecular formula C36H39N5O5S2 and a molecular weight of 685.87 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S)-1-[(3-methoxyphenyl)methyl-[(2R)-3-phenyl-2-(1,3-thiazol-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2S)-1-[(3-methoxyphenyl)methyl-[(2R)-3-phenyl-2-(1,3-thiazol-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate
• PubChem CID: 46883343
• Molecular Formula: C36H39N5O5S2
• Molecular Weight: 685.87 g/mol
• Exact Mass: 685.24
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S)-1-[(3-methoxyphenyl)methyl-[(2R)-3-phenyl-2-(1,3-thiazol-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate
• SMILES: COc1cccc(CN(C[C@@H](Cc2ccccc2)NC(=O)OCc2nccs2)C[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)c1
• InChI: InChI=1S/C36H39N5O5S2/c1-44-32-14-8-13-29(19-32)21-41(22-30(17-27-9-4-2-5-10-27)39-35(42)45-24-33-20-37-26-48-33)23-31(18-28-11-6-3-7-12-28)40-36(43)46-25-34-38-15-16-47-34/h2-16,19-20,26,30-31H,17-18,21-25H2,1H3,(H,39,42)(H,40,43)/t30-,31+/m0/s1
• InChIKey: PEKRVEUKQJQVHP-IOWSJCHKSA-N
• XLogP: 6.49
• TPSA: 114.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.87
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S)-1-[(3-methoxyphenyl)methyl-[(2R)-3-phenyl-2-(1,3-thiazol-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate (CID 46883343) is 1,3-thiazol-5-ylmethyl N-[(2S)-1-[(3-methoxyphenyl)methyl-[(2R)-3-phenyl-2-(1,3-thiazol-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate.

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

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S)-1-[(3-methoxyphenyl)methyl-[(2R)-3-phenyl-2-(1,3-thiazol-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate is COc1cccc(CN(C[C@@H](Cc2ccccc2)NC(=O)OCc2nccs2)C[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)c1.

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

The InChIKey is PEKRVEUKQJQVHP-IOWSJCHKSA-N. The full InChI is InChI=1S/C36H39N5O5S2/c1-44-32-14-8-13-29(19-32)21-41(22-30(17-27-9-4-2-5-10-27)39-35(42)45-24-33-20-37-26-48-33)23-31(18-28-11-6-3-7-12-28)40-36(43)46-25-34-38-15-16-47-34/h2-16,19-20,26,30-31H,17-18,21-25H2,1H3,(H,39,42)(H,40,43)/t30-,31+/m0/s1.

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

1,3-thiazol-5-ylmethyl N-[(2S)-1-[(3-methoxyphenyl)methyl-[(2R)-3-phenyl-2-(1,3-thiazol-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate has a molecular weight of 685.87 g/mol, XLogP of 6.49, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[(2S)-1-[(3-methoxyphenyl)methyl-[(2R)-3-phenyl-2-(1,3-thiazol-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 46883343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).