[2-oxo-2-[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]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

C45H51N5O8 — CID 24894512

IUPAC[2-oxo-2-[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]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(CNC(=O)OCc3cccnc3)cc2)C(C)(C)CCC1
InChIInChI=1S/C45H51N5O8/c1-31(17-22-37-33(3)13-9-23-45(37,4)5)11-8-12-32(2)25-41(52)57-30-58-44(55)48-28-40(51)49-38-15-6-7-16-39(38)50-42(53)36-20-18-34(19-21-36)27-47-43(54)56-29-35-14-10-24-46-26-35/h6-8,10-12,14-22,24-26H,9,13,23,27-30H2,1-5H3,(H,47,54)(H,48,55)(H,49,51)(H,50,53)/b12-8+,22-17+,31-11+,32-25+
InChIKeyKKBGRLRMBZEWFP-VPRFYSPTSA-N
MW789.93 g/mol
LogP8.46
Rot. Bonds16

About [2-oxo-2-[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]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-[(pyridin-3-ylmethoxycarbonylamino)methyl]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 24894512) has the molecular formula C45H51N5O8 and a molecular weight of 789.93 g/mol. Its IUPAC name is [2-oxo-2-[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]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-[(pyridin-3-ylmethoxycarbonylamino)methyl]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 CID24894512
Molecular FormulaC45H51N5O8
Molecular Weight789.93 g/mol
Exact Mass789.37
IUPAC Name[2-oxo-2-[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]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(CNC(=O)OCc3cccnc3)cc2)C(C)(C)CCC1
InChIInChI=1S/C45H51N5O8/c1-31(17-22-37-33(3)13-9-23-45(37,4)5)11-8-12-32(2)25-41(52)57-30-58-44(55)48-28-40(51)49-38-15-6-7-16-39(38)50-42(53)36-20-18-34(19-21-36)27-47-43(54)56-29-35-14-10-24-46-26-35/h6-8,10-12,14-22,24-26H,9,13,23,27-30H2,1-5H3,(H,47,54)(H,48,55)(H,49,51)(H,50,53)/b12-8+,22-17+,31-11+,32-25+
InChIKeyKKBGRLRMBZEWFP-VPRFYSPTSA-N
XLogP8.46
TPSA174.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.93
LogP ≤ 58.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[(pyridin-3-ylmethoxycarbonylamino)methyl]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-[(pyridin-3-ylmethoxycarbonylamino)methyl]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 24894512) is [2-oxo-2-[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]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-[(pyridin-3-ylmethoxycarbonylamino)methyl]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-[(pyridin-3-ylmethoxycarbonylamino)methyl]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(CNC(=O)OCc3cccnc3)cc2)C(C)(C)CCC1.
What is the InChIKey of [2-oxo-2-[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]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 KKBGRLRMBZEWFP-VPRFYSPTSA-N. The full InChI is InChI=1S/C45H51N5O8/c1-31(17-22-37-33(3)13-9-23-45(37,4)5)11-8-12-32(2)25-41(52)57-30-58-44(55)48-28-40(51)49-38-15-6-7-16-39(38)50-42(53)36-20-18-34(19-21-36)27-47-43(54)56-29-35-14-10-24-46-26-35/h6-8,10-12,14-22,24-26H,9,13,23,27-30H2,1-5H3,(H,47,54)(H,48,55)(H,49,51)(H,50,53)/b12-8+,22-17+,31-11+,32-25+.
What are the key properties of [2-oxo-2-[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]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-[(pyridin-3-ylmethoxycarbonylamino)methyl]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 789.93 g/mol, XLogP of 8.46, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]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 24894512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).