2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[[(3S)-2-hydroxy-1-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C34H56N4O11 — CID 11039765

About 2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[[(3S)-2-hydroxy-1-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[[(3S)-2-hydroxy-1-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 11039765) has the molecular formula C34H56N4O11 and a molecular weight of 696.84 g/mol. Its IUPAC name is 2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[[(3S)-2-hydroxy-1-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[[(3S)-2-hydroxy-1-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• PubChem CID: 11039765
• Molecular Formula: C34H56N4O11
• Molecular Weight: 696.84 g/mol
• Exact Mass: 696.39
• IUPAC Name: 2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[[(3S)-2-hydroxy-1-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• SMILES: COC(=O)C(O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H]1C=CCN1C(=O)[C@@H](CC1CCCCC1)N(CC(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H56N4O11/c1-33(2,3)48-31(45)35-18-12-11-16-23(27(41)30(44)47-7)36-28(42)24-17-13-19-37(24)29(43)25(20-22-14-9-8-10-15-22)38(21-26(39)40)32(46)49-34(4,5)6/h13,17,22-25,27,41H,8-12,14-16,18-21H2,1-7H3,(H,35,45)(H,36,42)(H,39,40)/t23-,24-,25+,27?/m0/s1
• InChIKey: FEGAOGUVPRCNSW-BJYSZKJRSA-N
• XLogP: 3.13
• TPSA: 201.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.84
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[[(3S)-2-hydroxy-1-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The IUPAC name of 2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[[(3S)-2-hydroxy-1-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 11039765) is 2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[[(3S)-2-hydroxy-1-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[[(3S)-2-hydroxy-1-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The canonical SMILES for 2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[[(3S)-2-hydroxy-1-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is COC(=O)C(O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H]1C=CCN1C(=O)[C@@H](CC1CCCCC1)N(CC(=O)O)C(=O)OC(C)(C)C.

What is the InChIKey of 2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[[(3S)-2-hydroxy-1-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The InChIKey is FEGAOGUVPRCNSW-BJYSZKJRSA-N. The full InChI is InChI=1S/C34H56N4O11/c1-33(2,3)48-31(45)35-18-12-11-16-23(27(41)30(44)47-7)36-28(42)24-17-13-19-37(24)29(43)25(20-22-14-9-8-10-15-22)38(21-26(39)40)32(46)49-34(4,5)6/h13,17,22-25,27,41H,8-12,14-16,18-21H2,1-7H3,(H,35,45)(H,36,42)(H,39,40)/t23-,24-,25+,27?/m0/s1.

What are the key properties of 2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[[(3S)-2-hydroxy-1-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[[(3S)-2-hydroxy-1-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 696.84 g/mol, XLogP of 3.13, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[[(3S)-2-hydroxy-1-methoxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 11039765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).