2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;propane

C39H59N5O8 — CID 144940755

About 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;propane

2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;propane (PubChem CID 144940755) has the molecular formula C39H59N5O8 and a molecular weight of 725.93 g/mol. Its IUPAC name is 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;propane.

Molecular Properties

• Compound Name: 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;propane
• PubChem CID: 144940755
• Molecular Formula: C39H59N5O8
• Molecular Weight: 725.93 g/mol
• Exact Mass: 725.44
• IUPAC Name: 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;propane
• SMILES: CCC.COC(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)O)C(c1ccccc1)N(C)C(=O)CNC(=O)C(C)(C)N
• InChI: InChI=1S/C36H51N5O8.C3H8/c1-23(33(44)39-26(34(45)46)20-24-14-9-7-10-15-24)32(49-6)27-18-13-19-41(27)29(42)21-28(48-5)31(25-16-11-8-12-17-25)40(4)30(43)22-38-35(47)36(2,3)37;1-3-2/h7-12,14-17,23,26-28,31-32H,13,18-22,37H2,1-6H3,(H,38,47)(H,39,44)(H,45,46);3H2,1-2H3
• InChIKey: HZHRWUCSOLHNIU-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 180.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.93
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;propane?

The IUPAC name of 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;propane (CID 144940755) is 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;propane.

What is the SMILES notation for 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;propane?

The canonical SMILES for 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;propane is CCC.COC(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)O)C(c1ccccc1)N(C)C(=O)CNC(=O)C(C)(C)N.

What is the InChIKey of 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;propane?

The InChIKey is HZHRWUCSOLHNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N5O8.C3H8/c1-23(33(44)39-26(34(45)46)20-24-14-9-7-10-15-24)32(49-6)27-18-13-19-41(27)29(42)21-28(48-5)31(25-16-11-8-12-17-25)40(4)30(43)22-38-35(47)36(2,3)37;1-3-2/h7-12,14-17,23,26-28,31-32H,13,18-22,37H2,1-6H3,(H,38,47)(H,39,44)(H,45,46);3H2,1-2H3.

What are the key properties of 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;propane?

2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;propane has a molecular weight of 725.93 g/mol, XLogP of 3.32, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;propane is sourced from PubChem (CID 144940755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).