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

C28H31N5O4S2 — CID 66639928

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

methyl N-[(2S)-1-phenyl-3-[[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]propan-2-yl]-N-(1,3-thiazol-5-yl)carbamate (PubChem CID 66639928) has the molecular formula C28H31N5O4S2 and a molecular weight of 565.72 g/mol. Its IUPAC name is methyl N-[(2S)-1-phenyl-3-[[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]propan-2-yl]-N-(1,3-thiazol-5-yl)carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-phenyl-3-[[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]propan-2-yl]-N-(1,3-thiazol-5-yl)carbamate
• PubChem CID: 66639928
• Molecular Formula: C28H31N5O4S2
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.18
• IUPAC Name: methyl N-[(2S)-1-phenyl-3-[[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]propan-2-yl]-N-(1,3-thiazol-5-yl)carbamate
• SMILES: COC(=O)N(c1cncs1)[C@H](CNC[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
• InChI: InChI=1S/C28H31N5O4S2/c1-36-28(35)33(26-17-31-20-39-26)24(13-22-10-6-3-7-11-22)15-29-14-23(12-21-8-4-2-5-9-21)32-27(34)37-18-25-16-30-19-38-25/h2-11,16-17,19-20,23-24,29H,12-15,18H2,1H3,(H,32,34)/t23-,24+/m1/s1
• InChIKey: JOBIYXSWMNZREL-RPWUZVMVSA-N
• XLogP: 4.91
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-phenyl-3-[[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]propan-2-yl]-N-(1,3-thiazol-5-yl)carbamate (CID 66639928) is methyl N-[(2S)-1-phenyl-3-[[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]propan-2-yl]-N-(1,3-thiazol-5-yl)carbamate.

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

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

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

The InChIKey is JOBIYXSWMNZREL-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H31N5O4S2/c1-36-28(35)33(26-17-31-20-39-26)24(13-22-10-6-3-7-11-22)15-29-14-23(12-21-8-4-2-5-9-21)32-27(34)37-18-25-16-30-19-38-25/h2-11,16-17,19-20,23-24,29H,12-15,18H2,1H3,(H,32,34)/t23-,24+/m1/s1.

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

methyl N-[(2S)-1-phenyl-3-[[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]propan-2-yl]-N-(1,3-thiazol-5-yl)carbamate has a molecular weight of 565.72 g/mol, XLogP of 4.91, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-phenyl-3-[[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]propan-2-yl]-N-(1,3-thiazol-5-yl)carbamate is sourced from PubChem (CID 66639928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).