(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-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C52H84N6O11 — CID 134565002

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-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-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-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 134565002) has the molecular formula C52H84N6O11 and a molecular weight of 969.27 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-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-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-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 134565002
• Molecular Formula: C52H84N6O11
• Molecular Weight: 969.27 g/mol
• Exact Mass: 968.62
• 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-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-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)CCCCCNC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C52H84N6O11/c1-13-32(4)44(40(67-11)30-42(60)57-28-20-23-39(57)46(68-12)34(6)47(61)54-37(50(64)65)29-35-21-16-14-17-22-35)56(10)49(63)43(31(2)3)55-48(62)45-36-25-26-38(33(36)5)58(45)41(59)24-18-15-19-27-53-51(66)69-52(7,8)9/h14,16-17,21-22,31-34,36-40,43-46H,13,15,18-20,23-30H2,1-12H3,(H,53,66)(H,54,61)(H,55,62)(H,64,65)/t32-,33-,34+,36-,37-,38-,39-,40+,43-,44-,45-,46+/m0/s1
• InChIKey: IJGUIGOYVAJKFK-GDDFDSCESA-N
• XLogP: 5.57
• TPSA: 213.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.27
LogP ≤ 5	5.57
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 (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-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-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-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 134565002) 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-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-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-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-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-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-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)CCCCCNC(=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-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is IJGUIGOYVAJKFK-GDDFDSCESA-N. The full InChI is InChI=1S/C52H84N6O11/c1-13-32(4)44(40(67-11)30-42(60)57-28-20-23-39(57)46(68-12)34(6)47(61)54-37(50(64)65)29-35-21-16-14-17-22-35)56(10)49(63)43(31(2)3)55-48(62)45-36-25-26-38(33(36)5)58(45)41(59)24-18-15-19-27-53-51(66)69-52(7,8)9/h14,16-17,21-22,31-34,36-40,43-46H,13,15,18-20,23-30H2,1-12H3,(H,53,66)(H,54,61)(H,55,62)(H,64,65)/t32-,33-,34+,36-,37-,38-,39-,40+,43-,44-,45-,46+/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-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-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-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-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 969.27 g/mol, XLogP of 5.57, 25 rotatable bonds, 4 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-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-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 134565002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).