[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate

C39H52N4O12 — CID 24829036

IUPAC[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate
SMILESC=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@]1(C(=O)OC)C[C@H]1C=C
InChIInChI=1S/C39H52N4O12/c1-7-9-10-11-12-17-30(40-36(48)54-28-15-13-14-16-28)32(44)41-24-29(53-34(46)25-18-20-27(21-19-25)43(50)51)22-31(41)33(45)42(37(49)55-38(3,4)5)39(35(47)52-6)23-26(39)8-2/h7-8,18-21,26,28-31H,1-2,9-17,22-24H2,3-6H3,(H,40,48)/t26-,29+,30+,31+,39-/m1/s1
InChIKeyFWJLKUSVAGIPFS-RTOBQZAGSA-N
MW768.86 g/mol
LogP5.78
Rot. Bonds16

About [(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate

[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate (PubChem CID 24829036) has the molecular formula C39H52N4O12 and a molecular weight of 768.86 g/mol. Its IUPAC name is [(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate
PubChem CID24829036
Molecular FormulaC39H52N4O12
Molecular Weight768.86 g/mol
Exact Mass768.36
IUPAC Name[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate
SMILESC=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@]1(C(=O)OC)C[C@H]1C=C
InChIInChI=1S/C39H52N4O12/c1-7-9-10-11-12-17-30(40-36(48)54-28-15-13-14-16-28)32(44)41-24-29(53-34(46)25-18-20-27(21-19-25)43(50)51)22-31(41)33(45)42(37(49)55-38(3,4)5)39(35(47)52-6)23-26(39)8-2/h7-8,18-21,26,28-31H,1-2,9-17,22-24H2,3-6H3,(H,40,48)/t26-,29+,30+,31+,39-/m1/s1
InChIKeyFWJLKUSVAGIPFS-RTOBQZAGSA-N
XLogP5.78
TPSA200.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.86
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate?
The IUPAC name of [(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate (CID 24829036) is [(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate?
The canonical SMILES for [(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate is C=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@]1(C(=O)OC)C[C@H]1C=C.
What is the InChIKey of [(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate?
The InChIKey is FWJLKUSVAGIPFS-RTOBQZAGSA-N. The full InChI is InChI=1S/C39H52N4O12/c1-7-9-10-11-12-17-30(40-36(48)54-28-15-13-14-16-28)32(44)41-24-29(53-34(46)25-18-20-27(21-19-25)43(50)51)22-31(41)33(45)42(37(49)55-38(3,4)5)39(35(47)52-6)23-26(39)8-2/h7-8,18-21,26,28-31H,1-2,9-17,22-24H2,3-6H3,(H,40,48)/t26-,29+,30+,31+,39-/m1/s1.
What are the key properties of [(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate?
[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate has a molecular weight of 768.86 g/mol, XLogP of 5.78, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 24829036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).