methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]propanoate

C29H38N4O8S — CID 18338270

About methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]propanoate

methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]propanoate (PubChem CID 18338270) has the molecular formula C29H38N4O8S and a molecular weight of 602.71 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]propanoate
• PubChem CID: 18338270
• Molecular Formula: C29H38N4O8S
• Molecular Weight: 602.71 g/mol
• Exact Mass: 602.24
• IUPAC Name: methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(NC(=O)CNC(=O)OC(C)(C)C)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C29H38N4O8S/c1-19-8-14-22(15-9-19)42(38,39)33-16-6-7-24(33)26(35)32-23(27(36)40-5)17-20-10-12-21(13-11-20)31-25(34)18-30-28(37)41-29(2,3)4/h8-15,23-24H,6-7,16-18H2,1-5H3,(H,30,37)(H,31,34)(H,32,35)/t23-,24-/m0/s1
• InChIKey: ZXWWLGUXKRJMBN-ZEQRLZLVSA-N
• XLogP: 2.51
• TPSA: 160.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.71
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]propanoate (CID 18338270) is methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(NC(=O)CNC(=O)OC(C)(C)C)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]propanoate?

The InChIKey is ZXWWLGUXKRJMBN-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H38N4O8S/c1-19-8-14-22(15-9-19)42(38,39)33-16-6-7-24(33)26(35)32-23(27(36)40-5)17-20-10-12-21(13-11-20)31-25(34)18-30-28(37)41-29(2,3)4/h8-15,23-24H,6-7,16-18H2,1-5H3,(H,30,37)(H,31,34)(H,32,35)/t23-,24-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]propanoate?

methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]propanoate has a molecular weight of 602.71 g/mol, XLogP of 2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]propanoate is sourced from PubChem (CID 18338270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).