methyl N-[(2S)-1-[[(2S)-2-[methoxycarbonyl(1,3-thiazol-5-yl)amino]-3-phenylpropyl]-(3-methylbutyl)amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate

C33H41N5O4S2 — CID 66639831

About methyl N-[(2S)-1-[[(2S)-2-[methoxycarbonyl(1,3-thiazol-5-yl)amino]-3-phenylpropyl]-(3-methylbutyl)amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate

methyl N-[(2S)-1-[[(2S)-2-[methoxycarbonyl(1,3-thiazol-5-yl)amino]-3-phenylpropyl]-(3-methylbutyl)amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate (PubChem CID 66639831) has the molecular formula C33H41N5O4S2 and a molecular weight of 635.86 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S)-2-[methoxycarbonyl(1,3-thiazol-5-yl)amino]-3-phenylpropyl]-(3-methylbutyl)amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(2S)-2-[methoxycarbonyl(1,3-thiazol-5-yl)amino]-3-phenylpropyl]-(3-methylbutyl)amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate
• PubChem CID: 66639831
• Molecular Formula: C33H41N5O4S2
• Molecular Weight: 635.86 g/mol
• Exact Mass: 635.26
• IUPAC Name: methyl N-[(2S)-1-[[(2S)-2-[methoxycarbonyl(1,3-thiazol-5-yl)amino]-3-phenylpropyl]-(3-methylbutyl)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)N(C(=O)OC)c1cncs1
• InChI: InChI=1S/C33H41N5O4S2/c1-25(2)15-16-36(21-28(17-26-11-7-5-8-12-26)37(32(39)41-3)30-19-34-23-43-30)22-29(18-27-13-9-6-10-14-27)38(33(40)42-4)31-20-35-24-44-31/h5-14,19-20,23-25,28-29H,15-18,21-22H2,1-4H3/t28-,29-/m0/s1
• InChIKey: VJWLOJQILVBOGF-VMPREFPWSA-N
• XLogP: 7.02
• TPSA: 88.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.86
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S)-2-[methoxycarbonyl(1,3-thiazol-5-yl)amino]-3-phenylpropyl]-(3-methylbutyl)amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(2S)-2-[methoxycarbonyl(1,3-thiazol-5-yl)amino]-3-phenylpropyl]-(3-methylbutyl)amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate (CID 66639831) is methyl N-[(2S)-1-[[(2S)-2-[methoxycarbonyl(1,3-thiazol-5-yl)amino]-3-phenylpropyl]-(3-methylbutyl)amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(2S)-2-[methoxycarbonyl(1,3-thiazol-5-yl)amino]-3-phenylpropyl]-(3-methylbutyl)amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(2S)-2-[methoxycarbonyl(1,3-thiazol-5-yl)amino]-3-phenylpropyl]-(3-methylbutyl)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)N(C(=O)OC)c1cncs1.

What is the InChIKey of methyl N-[(2S)-1-[[(2S)-2-[methoxycarbonyl(1,3-thiazol-5-yl)amino]-3-phenylpropyl]-(3-methylbutyl)amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate?

The InChIKey is VJWLOJQILVBOGF-VMPREFPWSA-N. The full InChI is InChI=1S/C33H41N5O4S2/c1-25(2)15-16-36(21-28(17-26-11-7-5-8-12-26)37(32(39)41-3)30-19-34-23-43-30)22-29(18-27-13-9-6-10-14-27)38(33(40)42-4)31-20-35-24-44-31/h5-14,19-20,23-25,28-29H,15-18,21-22H2,1-4H3/t28-,29-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[(2S)-2-[methoxycarbonyl(1,3-thiazol-5-yl)amino]-3-phenylpropyl]-(3-methylbutyl)amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate?

methyl N-[(2S)-1-[[(2S)-2-[methoxycarbonyl(1,3-thiazol-5-yl)amino]-3-phenylpropyl]-(3-methylbutyl)amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate has a molecular weight of 635.86 g/mol, XLogP of 7.02, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(2S)-2-[methoxycarbonyl(1,3-thiazol-5-yl)amino]-3-phenylpropyl]-(3-methylbutyl)amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate is sourced from PubChem (CID 66639831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).