methyl 4-[[C-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]-N-(4-methoxy-4-oxobutanoyl)carbonimidoyl]amino]-4-oxobutanoate

C32H46N6O10S — CID 67747727

About methyl 4-[[C-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]-N-(4-methoxy-4-oxobutanoyl)carbonimidoyl]amino]-4-oxobutanoate

methyl 4-[[C-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]-N-(4-methoxy-4-oxobutanoyl)carbonimidoyl]amino]-4-oxobutanoate (PubChem CID 67747727) has the molecular formula C32H46N6O10S and a molecular weight of 706.82 g/mol. Its IUPAC name is methyl 4-[[C-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]-N-(4-methoxy-4-oxobutanoyl)carbonimidoyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl 4-[[C-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]-N-(4-methoxy-4-oxobutanoyl)carbonimidoyl]amino]-4-oxobutanoate
• PubChem CID: 67747727
• Molecular Formula: C32H46N6O10S
• Molecular Weight: 706.82 g/mol
• Exact Mass: 706.30
• IUPAC Name: methyl 4-[[C-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]-N-(4-methoxy-4-oxobutanoyl)carbonimidoyl]amino]-4-oxobutanoate
• SMILES: COC(=O)CCC(=O)/N=C(\NC(=O)CCC(=O)OC)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(C)(=O)=O)CC1
• InChI: InChI=1S/C32H46N6O10S/c1-47-28(41)13-11-26(39)34-32(35-27(40)12-14-29(42)48-2)37-18-15-23(16-19-37)21-33-30(43)25-10-7-17-38(25)31(44)24(36-49(3,45)46)20-22-8-5-4-6-9-22/h4-6,8-9,23-25,36H,7,10-21H2,1-3H3,(H,33,43)(H,34,35,39,40)/t24-,25+/m1/s1
• InChIKey: HLKGPKRLQWTIDP-RPBOFIJWSA-N
• XLogP: -0.13
• TPSA: 209.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.82
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[C-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]-N-(4-methoxy-4-oxobutanoyl)carbonimidoyl]amino]-4-oxobutanoate?

The IUPAC name of methyl 4-[[C-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]-N-(4-methoxy-4-oxobutanoyl)carbonimidoyl]amino]-4-oxobutanoate (CID 67747727) is methyl 4-[[C-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]-N-(4-methoxy-4-oxobutanoyl)carbonimidoyl]amino]-4-oxobutanoate.

What is the SMILES notation for methyl 4-[[C-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]-N-(4-methoxy-4-oxobutanoyl)carbonimidoyl]amino]-4-oxobutanoate?

The canonical SMILES for methyl 4-[[C-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]-N-(4-methoxy-4-oxobutanoyl)carbonimidoyl]amino]-4-oxobutanoate is COC(=O)CCC(=O)/N=C(\NC(=O)CCC(=O)OC)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(C)(=O)=O)CC1.

What is the InChIKey of methyl 4-[[C-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]-N-(4-methoxy-4-oxobutanoyl)carbonimidoyl]amino]-4-oxobutanoate?

The InChIKey is HLKGPKRLQWTIDP-RPBOFIJWSA-N. The full InChI is InChI=1S/C32H46N6O10S/c1-47-28(41)13-11-26(39)34-32(35-27(40)12-14-29(42)48-2)37-18-15-23(16-19-37)21-33-30(43)25-10-7-17-38(25)31(44)24(36-49(3,45)46)20-22-8-5-4-6-9-22/h4-6,8-9,23-25,36H,7,10-21H2,1-3H3,(H,33,43)(H,34,35,39,40)/t24-,25+/m1/s1.

What are the key properties of methyl 4-[[C-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]-N-(4-methoxy-4-oxobutanoyl)carbonimidoyl]amino]-4-oxobutanoate?

methyl 4-[[C-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]-N-(4-methoxy-4-oxobutanoyl)carbonimidoyl]amino]-4-oxobutanoate has a molecular weight of 706.82 g/mol, XLogP of -0.13, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[C-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidin-1-yl]-N-(4-methoxy-4-oxobutanoyl)carbonimidoyl]amino]-4-oxobutanoate is sourced from PubChem (CID 67747727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).