2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C47H80N6O10 — CID 138677147

About 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 138677147) has the molecular formula C47H80N6O10 and a molecular weight of 889.19 g/mol. Its IUPAC name is 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 138677147
• Molecular Formula: C47H80N6O10
• Molecular Weight: 889.19 g/mol
• Exact Mass: 888.59
• IUPAC Name: 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCNC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C47H80N6O10/c1-15-31(6)40(52(12)44(57)38(29(2)3)50-43(56)39(30(4)5)51(11)25-20-24-48-46(60)63-47(8,9)10)36(61-13)28-37(54)53-26-19-23-35(53)41(62-14)32(7)42(55)49-34(45(58)59)27-33-21-17-16-18-22-33/h16-18,21-22,29-32,34-36,38-41H,15,19-20,23-28H2,1-14H3,(H,48,60)(H,49,55)(H,50,56)(H,58,59)/t31?,32?,34?,35-,36?,38?,39?,40?,41?/m0/s1
• InChIKey: MASICHANWDTVAO-RDIWRXCZSA-N
• XLogP: 4.73
• TPSA: 196.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	889.19
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 138677147) is 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCNC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is MASICHANWDTVAO-RDIWRXCZSA-N. The full InChI is InChI=1S/C47H80N6O10/c1-15-31(6)40(52(12)44(57)38(29(2)3)50-43(56)39(30(4)5)51(11)25-20-24-48-46(60)63-47(8,9)10)36(61-13)28-37(54)53-26-19-23-35(53)41(62-14)32(7)42(55)49-34(45(58)59)27-33-21-17-16-18-22-33/h16-18,21-22,29-32,34-36,38-41H,15,19-20,23-28H2,1-14H3,(H,48,60)(H,49,55)(H,50,56)(H,58,59)/t31?,32?,34?,35-,36?,38?,39?,40?,41?/m0/s1.

What are the key properties of 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 889.19 g/mol, XLogP of 4.73, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 138677147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).