(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1S,3S,4S,7S)-7-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C50H80N6O11 — CID 134565011

About (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1S,3S,4S,7S)-7-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1S,3S,4S,7S)-7-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 134565011) has the molecular formula C50H80N6O11 and a molecular weight of 941.22 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1S,3S,4S,7S)-7-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1S,3S,4S,7S)-7-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 134565011
• Molecular Formula: C50H80N6O11
• Molecular Weight: 941.22 g/mol
• Exact Mass: 940.59
• IUPAC Name: (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1S,3S,4S,7S)-7-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]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]1[C@H]2CC[C@@H]([C@H]2C)N1C(=O)CCN(C)C(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C50H80N6O11/c1-14-30(4)42(38(65-12)28-40(58)55-25-18-21-37(55)44(66-13)32(6)45(59)51-35(48(62)63)27-33-19-16-15-17-20-33)54(11)47(61)41(29(2)3)52-46(60)43-34-22-23-36(31(34)5)56(43)39(57)24-26-53(10)49(64)67-50(7,8)9/h15-17,19-20,29-32,34-38,41-44H,14,18,21-28H2,1-13H3,(H,51,59)(H,52,60)(H,62,63)/t30-,31-,32+,34-,35-,36-,37-,38+,41-,42-,43-,44+/m0/s1
• InChIKey: QNWYPYAPOIKOCK-GBLRGVAMSA-N
• XLogP: 4.74
• TPSA: 204.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	941.22
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1S,3S,4S,7S)-7-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1S,3S,4S,7S)-7-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 134565011) is (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1S,3S,4S,7S)-7-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1S,3S,4S,7S)-7-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1S,3S,4S,7S)-7-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]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]1[C@H]2CC[C@@H]([C@H]2C)N1C(=O)CCN(C)C(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1S,3S,4S,7S)-7-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is QNWYPYAPOIKOCK-GBLRGVAMSA-N. The full InChI is InChI=1S/C50H80N6O11/c1-14-30(4)42(38(65-12)28-40(58)55-25-18-21-37(55)44(66-13)32(6)45(59)51-35(48(62)63)27-33-19-16-15-17-20-33)54(11)47(61)41(29(2)3)52-46(60)43-34-22-23-36(31(34)5)56(43)39(57)24-26-53(10)49(64)67-50(7,8)9/h15-17,19-20,29-32,34-38,41-44H,14,18,21-28H2,1-13H3,(H,51,59)(H,52,60)(H,62,63)/t30-,31-,32+,34-,35-,36-,37-,38+,41-,42-,43-,44+/m0/s1.

What are the key properties of (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1S,3S,4S,7S)-7-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1S,3S,4S,7S)-7-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 941.22 g/mol, XLogP of 4.74, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(1S,3S,4S,7S)-7-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 134565011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).