[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate

C48H59N7O15 — CID 159150192

IUPAC[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate
SMILESC=CCCCCN(C)C(=O)N1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CN1)C(=O)OCC
InChIInChI=1S/C28H36N4O8.C20H23N3O7/c1-5-8-9-10-15-30(4)27(36)31-18-22(40-25(34)19-11-13-21(14-12-19)32(37)38)16-23(31)24(33)29-28(17-20(28)6-2)26(35)39-7-3;1-3-13-10-20(13,19(26)29-4-2)22-17(24)16-9-15(11-21-16)30-18(25)12-5-7-14(8-6-12)23(27)28/h5-6,11-14,20,22-23H,1-2,7-10,15-18H2,3-4H3,(H,29,33);3,5-8,13,15-16,21H,1,4,9-11H2,2H3,(H,22,24)/t20-,22+,23+,28-;13-,15+,16+,20-/m11/s1
InChIKeyKJEHEXGWYCQZFP-JTXSBROMSA-N
MW974.03 g/mol
LogP4.33
Rot. Bonds21

About [(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate

[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate (PubChem CID 159150192) has the molecular formula C48H59N7O15 and a molecular weight of 974.03 g/mol. Its IUPAC name is [(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate
PubChem CID159150192
Molecular FormulaC48H59N7O15
Molecular Weight974.03 g/mol
Exact Mass973.41
IUPAC Name[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate
SMILESC=CCCCCN(C)C(=O)N1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CN1)C(=O)OCC
InChIInChI=1S/C28H36N4O8.C20H23N3O7/c1-5-8-9-10-15-30(4)27(36)31-18-22(40-25(34)19-11-13-21(14-12-19)32(37)38)16-23(31)24(33)29-28(17-20(28)6-2)26(35)39-7-3;1-3-13-10-20(13,19(26)29-4-2)22-17(24)16-9-15(11-21-16)30-18(25)12-5-7-14(8-6-12)23(27)28/h5-6,11-14,20,22-23H,1-2,7-10,15-18H2,3-4H3,(H,29,33);3,5-8,13,15-16,21H,1,4,9-11H2,2H3,(H,22,24)/t20-,22+,23+,28-;13-,15+,16+,20-/m11/s1
InChIKeyKJEHEXGWYCQZFP-JTXSBROMSA-N
XLogP4.33
TPSA285.26 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.03
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate?
The IUPAC name of [(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate (CID 159150192) is [(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate?
The canonical SMILES for [(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate is C=CCCCCN(C)C(=O)N1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CN1)C(=O)OCC.
What is the InChIKey of [(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate?
The InChIKey is KJEHEXGWYCQZFP-JTXSBROMSA-N. The full InChI is InChI=1S/C28H36N4O8.C20H23N3O7/c1-5-8-9-10-15-30(4)27(36)31-18-22(40-25(34)19-11-13-21(14-12-19)32(37)38)16-23(31)24(33)29-28(17-20(28)6-2)26(35)39-7-3;1-3-13-10-20(13,19(26)29-4-2)22-17(24)16-9-15(11-21-16)30-18(25)12-5-7-14(8-6-12)23(27)28/h5-6,11-14,20,22-23H,1-2,7-10,15-18H2,3-4H3,(H,29,33);3,5-8,13,15-16,21H,1,4,9-11H2,2H3,(H,22,24)/t20-,22+,23+,28-;13-,15+,16+,20-/m11/s1.
What are the key properties of [(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate?
[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate has a molecular weight of 974.03 g/mol, XLogP of 4.33, 21 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 159150192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).