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

C34H43N5O4S2 — CID 66639725

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

methyl N-[(2S)-1-[2-ethylbutyl-[(2S)-2-[methoxycarbonyl(1,3-thiazol-5-yl)amino]-3-phenylpropyl]amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate (PubChem CID 66639725) has the molecular formula C34H43N5O4S2 and a molecular weight of 649.88 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-ethylbutyl-[(2S)-2-[methoxycarbonyl(1,3-thiazol-5-yl)amino]-3-phenylpropyl]amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-ethylbutyl-[(2S)-2-[methoxycarbonyl(1,3-thiazol-5-yl)amino]-3-phenylpropyl]amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate
• PubChem CID: 66639725
• Molecular Formula: C34H43N5O4S2
• Molecular Weight: 649.88 g/mol
• Exact Mass: 649.28
• IUPAC Name: methyl N-[(2S)-1-[2-ethylbutyl-[(2S)-2-[methoxycarbonyl(1,3-thiazol-5-yl)amino]-3-phenylpropyl]amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate
• SMILES: CCC(CC)CN(C[C@H](Cc1ccccc1)N(C(=O)OC)c1cncs1)C[C@H](Cc1ccccc1)N(C(=O)OC)c1cncs1
• InChI: InChI=1S/C34H43N5O4S2/c1-5-26(6-2)21-37(22-29(17-27-13-9-7-10-14-27)38(33(40)42-3)31-19-35-24-44-31)23-30(18-28-15-11-8-12-16-28)39(34(41)43-4)32-20-36-25-45-32/h7-16,19-20,24-26,29-30H,5-6,17-18,21-23H2,1-4H3/t29-,30-/m0/s1
• InChIKey: FEQAHAKTLBAOGK-KYJUHHDHSA-N
• XLogP: 7.41
• TPSA: 88.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.88
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[2-ethylbutyl-[(2S)-2-[methoxycarbonyl(1,3-thiazol-5-yl)amino]-3-phenylpropyl]amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate (CID 66639725) is methyl N-[(2S)-1-[2-ethylbutyl-[(2S)-2-[methoxycarbonyl(1,3-thiazol-5-yl)amino]-3-phenylpropyl]amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[2-ethylbutyl-[(2S)-2-[methoxycarbonyl(1,3-thiazol-5-yl)amino]-3-phenylpropyl]amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate is CCC(CC)CN(C[C@H](Cc1ccccc1)N(C(=O)OC)c1cncs1)C[C@H](Cc1ccccc1)N(C(=O)OC)c1cncs1.

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

The InChIKey is FEQAHAKTLBAOGK-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H43N5O4S2/c1-5-26(6-2)21-37(22-29(17-27-13-9-7-10-14-27)38(33(40)42-3)31-19-35-24-44-31)23-30(18-28-15-11-8-12-16-28)39(34(41)43-4)32-20-36-25-45-32/h7-16,19-20,24-26,29-30H,5-6,17-18,21-23H2,1-4H3/t29-,30-/m0/s1.

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

methyl N-[(2S)-1-[2-ethylbutyl-[(2S)-2-[methoxycarbonyl(1,3-thiazol-5-yl)amino]-3-phenylpropyl]amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate has a molecular weight of 649.88 g/mol, XLogP of 7.41, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-ethylbutyl-[(2S)-2-[methoxycarbonyl(1,3-thiazol-5-yl)amino]-3-phenylpropyl]amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate is sourced from PubChem (CID 66639725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).