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

C48H76N6O8 — CID 148995869

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

(2S)-2-[[(2R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 148995869) has the molecular formula C48H76N6O8 and a molecular weight of 865.17 g/mol. Its IUPAC name is (2S)-2-[[(2R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 148995869
• Molecular Formula: C48H76N6O8
• Molecular Weight: 865.17 g/mol
• Exact Mass: 864.57
• IUPAC Name: (2S)-2-[[(2R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1C(OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCc1ccc(NC)cc1)C(C)C
• InChI: InChI=1S/C48H76N6O8/c1-13-32(6)43(53(10)47(58)41(30(2)3)51-46(57)42(31(4)5)52(9)27-25-34-21-23-36(49-8)24-22-34)39(61-11)29-40(55)54-26-17-20-38(54)44(62-12)33(7)45(56)50-37(48(59)60)28-35-18-15-14-16-19-35/h14-16,18-19,21-24,30-33,37-39,41-44,49H,13,17,20,25-29H2,1-12H3,(H,50,56)(H,51,57)(H,59,60)/t32?,33-,37+,38+,39-,41+,42+,43+,44?/m1/s1
• InChIKey: PYQZMUCAWOGBMY-RFNNOLQPSA-N
• XLogP: 5.10
• TPSA: 169.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.17
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 148995869) is (2S)-2-[[(2R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

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

The canonical SMILES for (2S)-2-[[(2R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1C(OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCc1ccc(NC)cc1)C(C)C.

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

The InChIKey is PYQZMUCAWOGBMY-RFNNOLQPSA-N. The full InChI is InChI=1S/C48H76N6O8/c1-13-32(6)43(53(10)47(58)41(30(2)3)51-46(57)42(31(4)5)52(9)27-25-34-21-23-36(49-8)24-22-34)39(61-11)29-40(55)54-26-17-20-38(54)44(62-12)33(7)45(56)50-37(48(59)60)28-35-18-15-14-16-19-35/h14-16,18-19,21-24,30-33,37-39,41-44,49H,13,17,20,25-29H2,1-12H3,(H,50,56)(H,51,57)(H,59,60)/t32?,33-,37+,38+,39-,41+,42+,43+,44?/m1/s1.

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

(2S)-2-[[(2R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 865.17 g/mol, XLogP of 5.10, 25 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 148995869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).