[2-oxo-2-[2-[[4-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]benzoyl]amino]anilino]ethyl]carbamoyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

C52H56N6O9 — CID 25143512

IUPAC[2-oxo-2-[2-[[4-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]benzoyl]amino]anilino]ethyl]carbamoyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OCOC(=O)NCC(=O)Nc2ccccc2NC(=O)c2ccc(NC(=O)c3ccc(CNC(=O)OCc4cccnc4)cc3)cc2)C(C)(C)CCC1
InChIInChI=1S/C52H56N6O9/c1-35(17-26-43-37(3)13-9-27-52(43,4)5)11-8-12-36(2)29-47(60)66-34-67-51(64)55-32-46(59)57-44-15-6-7-16-45(44)58-49(62)41-22-24-42(25-23-41)56-48(61)40-20-18-38(19-21-40)31-54-50(63)65-33-39-14-10-28-53-30-39/h6-8,10-12,14-26,28-30H,9,13,27,31-34H2,1-5H3,(H,54,63)(H,55,64)(H,56,61)(H,57,59)(H,58,62)/b12-8+,26-17+,35-11+,36-29+
InChIKeyOXVSFKRBEHSCHA-BCRMWPFESA-N
MW909.05 g/mol
LogP9.71
Rot. Bonds18

About [2-oxo-2-[2-[[4-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]benzoyl]amino]anilino]ethyl]carbamoyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

[2-oxo-2-[2-[[4-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]benzoyl]amino]anilino]ethyl]carbamoyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 25143512) has the molecular formula C52H56N6O9 and a molecular weight of 909.05 g/mol. Its IUPAC name is [2-oxo-2-[2-[[4-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]benzoyl]amino]anilino]ethyl]carbamoyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Name[2-oxo-2-[2-[[4-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]benzoyl]amino]anilino]ethyl]carbamoyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
PubChem CID25143512
Molecular FormulaC52H56N6O9
Molecular Weight909.05 g/mol
Exact Mass908.41
IUPAC Name[2-oxo-2-[2-[[4-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]benzoyl]amino]anilino]ethyl]carbamoyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OCOC(=O)NCC(=O)Nc2ccccc2NC(=O)c2ccc(NC(=O)c3ccc(CNC(=O)OCc4cccnc4)cc3)cc2)C(C)(C)CCC1
InChIInChI=1S/C52H56N6O9/c1-35(17-26-43-37(3)13-9-27-52(43,4)5)11-8-12-36(2)29-47(60)66-34-67-51(64)55-32-46(59)57-44-15-6-7-16-45(44)58-49(62)41-22-24-42(25-23-41)56-48(61)40-20-18-38(19-21-40)31-54-50(63)65-33-39-14-10-28-53-30-39/h6-8,10-12,14-26,28-30H,9,13,27,31-34H2,1-5H3,(H,54,63)(H,55,64)(H,56,61)(H,57,59)(H,58,62)/b12-8+,26-17+,35-11+,36-29+
InChIKeyOXVSFKRBEHSCHA-BCRMWPFESA-N
XLogP9.71
TPSA203.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.05
LogP ≤ 59.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-[[4-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]benzoyl]amino]anilino]ethyl]carbamoyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of [2-oxo-2-[2-[[4-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]benzoyl]amino]anilino]ethyl]carbamoyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 25143512) is [2-oxo-2-[2-[[4-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]benzoyl]amino]anilino]ethyl]carbamoyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.
What is the SMILES notation for [2-oxo-2-[2-[[4-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]benzoyl]amino]anilino]ethyl]carbamoyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for [2-oxo-2-[2-[[4-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]benzoyl]amino]anilino]ethyl]carbamoyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OCOC(=O)NCC(=O)Nc2ccccc2NC(=O)c2ccc(NC(=O)c3ccc(CNC(=O)OCc4cccnc4)cc3)cc2)C(C)(C)CCC1.
What is the InChIKey of [2-oxo-2-[2-[[4-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]benzoyl]amino]anilino]ethyl]carbamoyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is OXVSFKRBEHSCHA-BCRMWPFESA-N. The full InChI is InChI=1S/C52H56N6O9/c1-35(17-26-43-37(3)13-9-27-52(43,4)5)11-8-12-36(2)29-47(60)66-34-67-51(64)55-32-46(59)57-44-15-6-7-16-45(44)58-49(62)41-22-24-42(25-23-41)56-48(61)40-20-18-38(19-21-40)31-54-50(63)65-33-39-14-10-28-53-30-39/h6-8,10-12,14-26,28-30H,9,13,27,31-34H2,1-5H3,(H,54,63)(H,55,64)(H,56,61)(H,57,59)(H,58,62)/b12-8+,26-17+,35-11+,36-29+.
What are the key properties of [2-oxo-2-[2-[[4-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]benzoyl]amino]anilino]ethyl]carbamoyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
[2-oxo-2-[2-[[4-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]benzoyl]amino]anilino]ethyl]carbamoyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 909.05 g/mol, XLogP of 9.71, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-[[4-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]benzoyl]amino]anilino]ethyl]carbamoyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 25143512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).