[(1S)-3-methoxy-3-oxo-1-phenylpropyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

C39H61N5O7 — CID 58650429

About [(1S)-3-methoxy-3-oxo-1-phenylpropyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

[(1S)-3-methoxy-3-oxo-1-phenylpropyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 58650429) has the molecular formula C39H61N5O7 and a molecular weight of 711.95 g/mol. Its IUPAC name is [(1S)-3-methoxy-3-oxo-1-phenylpropyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-3-methoxy-3-oxo-1-phenylpropyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
• PubChem CID: 58650429
• Molecular Formula: C39H61N5O7
• Molecular Weight: 711.95 g/mol
• Exact Mass: 711.46
• IUPAC Name: [(1S)-3-methoxy-3-oxo-1-phenylpropyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)C[C@H](OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C39H61N5O7/c1-26(2)31(42(7)37(48)34(39(3,4)5)40-35(46)28-18-12-13-21-41(28)6)25-43-22-14-19-29(43)36(47)44-23-15-20-30(44)38(49)51-32(24-33(45)50-8)27-16-10-9-11-17-27/h9-11,16-17,26,28-32,34H,12-15,18-25H2,1-8H3,(H,40,46)/t28?,29-,30-,31+,32-,34+/m0/s1
• InChIKey: VMCVHHOUVOVMEC-HAIOMJBASA-N
• XLogP: 3.79
• TPSA: 128.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.95
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-methoxy-3-oxo-1-phenylpropyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?

The IUPAC name of [(1S)-3-methoxy-3-oxo-1-phenylpropyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 58650429) is [(1S)-3-methoxy-3-oxo-1-phenylpropyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for [(1S)-3-methoxy-3-oxo-1-phenylpropyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?

The canonical SMILES for [(1S)-3-methoxy-3-oxo-1-phenylpropyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is COC(=O)C[C@H](OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)(C)C)c1ccccc1.

What is the InChIKey of [(1S)-3-methoxy-3-oxo-1-phenylpropyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?

The InChIKey is VMCVHHOUVOVMEC-HAIOMJBASA-N. The full InChI is InChI=1S/C39H61N5O7/c1-26(2)31(42(7)37(48)34(39(3,4)5)40-35(46)28-18-12-13-21-41(28)6)25-43-22-14-19-29(43)36(47)44-23-15-20-30(44)38(49)51-32(24-33(45)50-8)27-16-10-9-11-17-27/h9-11,16-17,26,28-32,34H,12-15,18-25H2,1-8H3,(H,40,46)/t28?,29-,30-,31+,32-,34+/m0/s1.

What are the key properties of [(1S)-3-methoxy-3-oxo-1-phenylpropyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?

[(1S)-3-methoxy-3-oxo-1-phenylpropyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 711.95 g/mol, XLogP of 3.79, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-3-methoxy-3-oxo-1-phenylpropyl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58650429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).