[(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;N-methylhex-5-en-1-amine

C55H74N8O15 — CID 162046696

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;N-methylhex-5-en-1-amine
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=CCCCCNC.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.C7H15N/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;1-3-4-5-6-7-8-2/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);3,8H,1,4-7H2,2H3/t20-,22+,23+,28-;13-,15+,16+,20-;/m11./s1
InChIKeyYXZCYYOWYPPZCK-PPDSMBKBSA-N
MW1087.24 g/mol
LogP5.89
Rot. Bonds26

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;N-methylhex-5-en-1-amine

[(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;N-methylhex-5-en-1-amine (PubChem CID 162046696) has the molecular formula C55H74N8O15 and a molecular weight of 1087.24 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;N-methylhex-5-en-1-amine.

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;N-methylhex-5-en-1-amine
PubChem CID162046696
Molecular FormulaC55H74N8O15
Molecular Weight1087.24 g/mol
Exact Mass1086.53
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;N-methylhex-5-en-1-amine
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=CCCCCNC.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.C7H15N/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;1-3-4-5-6-7-8-2/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);3,8H,1,4-7H2,2H3/t20-,22+,23+,28-;13-,15+,16+,20-;/m11./s1
InChIKeyYXZCYYOWYPPZCK-PPDSMBKBSA-N
XLogP5.89
TPSA297.29 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.24
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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;N-methylhex-5-en-1-amine?
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;N-methylhex-5-en-1-amine (CID 162046696) 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;N-methylhex-5-en-1-amine.
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;N-methylhex-5-en-1-amine?
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;N-methylhex-5-en-1-amine 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=CCCCCNC.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;N-methylhex-5-en-1-amine?
The InChIKey is YXZCYYOWYPPZCK-PPDSMBKBSA-N. The full InChI is InChI=1S/C28H36N4O8.C20H23N3O7.C7H15N/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;1-3-4-5-6-7-8-2/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);3,8H,1,4-7H2,2H3/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;N-methylhex-5-en-1-amine?
[(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;N-methylhex-5-en-1-amine has a molecular weight of 1087.24 g/mol, XLogP of 5.89, 26 rotatable bonds, 4 hydrogen bond donors, and 17 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;N-methylhex-5-en-1-amine is sourced from PubChem (CID 162046696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).