2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C45H70N6O8 — CID 129093110

About 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 129093110) has the molecular formula C45H70N6O8 and a molecular weight of 823.09 g/mol. Its IUPAC name is 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 129093110
• Molecular Formula: C45H70N6O8
• Molecular Weight: 823.09 g/mol
• Exact Mass: 822.53
• IUPAC Name: 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)CCc1ccc(NC)cc1
• InChI: InChI=1S/C45H70N6O8/c1-11-30(4)41(50(8)39(53)28-47-44(55)40(29(2)3)49(7)25-23-32-19-21-34(46-6)22-20-32)37(58-9)27-38(52)51-24-15-18-36(51)42(59-10)31(5)43(54)48-35(45(56)57)26-33-16-13-12-14-17-33/h12-14,16-17,19-22,29-31,35-37,40-42,46H,11,15,18,23-28H2,1-10H3,(H,47,55)(H,48,54)(H,56,57)
• InChIKey: UVWQGFFTAKWRHN-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 169.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	823.09
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 129093110) is 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)CCc1ccc(NC)cc1.

What is the InChIKey of 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is UVWQGFFTAKWRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H70N6O8/c1-11-30(4)41(50(8)39(53)28-47-44(55)40(29(2)3)49(7)25-23-32-19-21-34(46-6)22-20-32)37(58-9)27-38(52)51-24-15-18-36(51)42(59-10)31(5)43(54)48-35(45(56)57)26-33-16-13-12-14-17-33/h12-14,16-17,19-22,29-31,35-37,40-42,46H,11,15,18,23-28H2,1-10H3,(H,47,55)(H,48,54)(H,56,57).

What are the key properties of 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 823.09 g/mol, XLogP of 4.08, 24 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 129093110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).