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

C48H82N6O10 — CID 159917606

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

(2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 159917606) has the molecular formula C48H82N6O10 and a molecular weight of 903.22 g/mol. Its IUPAC name is (2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 159917606
• Molecular Formula: C48H82N6O10
• Molecular Weight: 903.22 g/mol
• Exact Mass: 902.61
• IUPAC Name: (2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](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)CCCN(C)C(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C48H82N6O10/c1-16-32(6)41(53(13)45(58)39(30(2)3)50-44(57)40(31(4)5)51(11)25-21-26-52(12)47(61)64-48(8,9)10)37(62-14)29-38(55)54-27-20-24-36(54)42(63-15)33(7)43(56)49-35(46(59)60)28-34-22-18-17-19-23-34/h17-19,22-23,30-33,35-37,39-42H,16,20-21,24-29H2,1-15H3,(H,49,56)(H,50,57)(H,59,60)/t32-,33+,35+,36-,37+,39-,40-,41-,42+/m0/s1
• InChIKey: LRKZQOKIKTXPDC-YYSVPWNCSA-N
• XLogP: 5.07
• TPSA: 187.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.22
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 159917606) is (2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

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

The canonical SMILES for (2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](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)CCCN(C)C(=O)OC(C)(C)C)C(C)C.

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

The InChIKey is LRKZQOKIKTXPDC-YYSVPWNCSA-N. The full InChI is InChI=1S/C48H82N6O10/c1-16-32(6)41(53(13)45(58)39(30(2)3)50-44(57)40(31(4)5)51(11)25-21-26-52(12)47(61)64-48(8,9)10)37(62-14)29-38(55)54-27-20-24-36(54)42(63-15)33(7)43(56)49-35(46(59)60)28-34-22-18-17-19-23-34/h17-19,22-23,30-33,35-37,39-42H,16,20-21,24-29H2,1-15H3,(H,49,56)(H,50,57)(H,59,60)/t32-,33+,35+,36-,37+,39-,40-,41-,42+/m0/s1.

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

(2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 903.22 g/mol, XLogP of 5.07, 25 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 159917606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).