S-[(2R)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl] ethanethioate

C27H42N4O7S — CID 10995356

About S-[(2R)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl] ethanethioate

S-[(2R)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl] ethanethioate (PubChem CID 10995356) has the molecular formula C27H42N4O7S and a molecular weight of 566.72 g/mol. Its IUPAC name is S-[(2R)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl] ethanethioate.

Molecular Properties

• Compound Name: S-[(2R)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl] ethanethioate
• PubChem CID: 10995356
• Molecular Formula: C27H42N4O7S
• Molecular Weight: 566.72 g/mol
• Exact Mass: 566.28
• IUPAC Name: S-[(2R)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl] ethanethioate
• SMILES: CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CNC(=O)OC(C)(C)C)SC(C)=O
• InChI: InChI=1S/C27H42N4O7S/c1-16(2)13-20(31-25(35)22(39-17(3)32)15-29-26(36)38-27(4,5)6)24(34)30-21(23(33)28-7)14-18-9-11-19(37-8)12-10-18/h9-12,16,20-22H,13-15H2,1-8H3,(H,28,33)(H,29,36)(H,30,34)(H,31,35)/t20-,21-,22+/m0/s1
• InChIKey: VNRPVSDVDDRLIA-FDFHNCONSA-N
• XLogP: 2.17
• TPSA: 151.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.72
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[(2R)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl] ethanethioate?

The IUPAC name of S-[(2R)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl] ethanethioate (CID 10995356) is S-[(2R)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl] ethanethioate.

What is the SMILES notation for S-[(2R)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl] ethanethioate?

The canonical SMILES for S-[(2R)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl] ethanethioate is CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CNC(=O)OC(C)(C)C)SC(C)=O.

What is the InChIKey of S-[(2R)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl] ethanethioate?

The InChIKey is VNRPVSDVDDRLIA-FDFHNCONSA-N. The full InChI is InChI=1S/C27H42N4O7S/c1-16(2)13-20(31-25(35)22(39-17(3)32)15-29-26(36)38-27(4,5)6)24(34)30-21(23(33)28-7)14-18-9-11-19(37-8)12-10-18/h9-12,16,20-22H,13-15H2,1-8H3,(H,28,33)(H,29,36)(H,30,34)(H,31,35)/t20-,21-,22+/m0/s1.

What are the key properties of S-[(2R)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl] ethanethioate?

S-[(2R)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl] ethanethioate has a molecular weight of 566.72 g/mol, XLogP of 2.17, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(2R)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl] ethanethioate is sourced from PubChem (CID 10995356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).