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

C49H52N4O7 — CID 24894413

IUPAC[4-[[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamoyloxymethyl]phenyl] (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)Oc2ccc(COC(=O)Nc3ccccc3NC(=O)c3ccc(CNC(=O)OCc4cccnc4)cc3)cc2)C(C)(C)CCC1
InChIInChI=1S/C49H52N4O7/c1-34(17-26-42-36(3)13-9-27-49(42,4)5)11-8-12-35(2)29-45(54)60-41-24-20-38(21-25-41)32-59-48(57)53-44-16-7-6-15-43(44)52-46(55)40-22-18-37(19-23-40)31-51-47(56)58-33-39-14-10-28-50-30-39/h6-8,10-12,14-26,28-30H,9,13,27,31-33H2,1-5H3,(H,51,56)(H,52,55)(H,53,57)/b12-8+,26-17+,34-11+,35-29+
InChIKeyUGLZMGKFKDCDHB-IENDEQKZSA-N
MW808.98 g/mol
LogP10.95
Rot. Bonds15

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

[4-[[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamoyloxymethyl]phenyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 24894413) has the molecular formula C49H52N4O7 and a molecular weight of 808.98 g/mol. Its IUPAC name is [4-[[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamoyloxymethyl]phenyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Name[4-[[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamoyloxymethyl]phenyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
PubChem CID24894413
Molecular FormulaC49H52N4O7
Molecular Weight808.98 g/mol
Exact Mass808.38
IUPAC Name[4-[[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamoyloxymethyl]phenyl] (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)Oc2ccc(COC(=O)Nc3ccccc3NC(=O)c3ccc(CNC(=O)OCc4cccnc4)cc3)cc2)C(C)(C)CCC1
InChIInChI=1S/C49H52N4O7/c1-34(17-26-42-36(3)13-9-27-49(42,4)5)11-8-12-35(2)29-45(54)60-41-24-20-38(21-25-41)32-59-48(57)53-44-16-7-6-15-43(44)52-46(55)40-22-18-37(19-23-40)31-51-47(56)58-33-39-14-10-28-50-30-39/h6-8,10-12,14-26,28-30H,9,13,27,31-33H2,1-5H3,(H,51,56)(H,52,55)(H,53,57)/b12-8+,26-17+,34-11+,35-29+
InChIKeyUGLZMGKFKDCDHB-IENDEQKZSA-N
XLogP10.95
TPSA144.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.98
LogP ≤ 510.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamoyloxymethyl]phenyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of [4-[[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamoyloxymethyl]phenyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 24894413) is [4-[[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamoyloxymethyl]phenyl] (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 [4-[[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamoyloxymethyl]phenyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for [4-[[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamoyloxymethyl]phenyl] (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)Oc2ccc(COC(=O)Nc3ccccc3NC(=O)c3ccc(CNC(=O)OCc4cccnc4)cc3)cc2)C(C)(C)CCC1.
What is the InChIKey of [4-[[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamoyloxymethyl]phenyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is UGLZMGKFKDCDHB-IENDEQKZSA-N. The full InChI is InChI=1S/C49H52N4O7/c1-34(17-26-42-36(3)13-9-27-49(42,4)5)11-8-12-35(2)29-45(54)60-41-24-20-38(21-25-41)32-59-48(57)53-44-16-7-6-15-43(44)52-46(55)40-22-18-37(19-23-40)31-51-47(56)58-33-39-14-10-28-50-30-39/h6-8,10-12,14-26,28-30H,9,13,27,31-33H2,1-5H3,(H,51,56)(H,52,55)(H,53,57)/b12-8+,26-17+,34-11+,35-29+.
What are the key properties of [4-[[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamoyloxymethyl]phenyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
[4-[[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamoyloxymethyl]phenyl] (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 808.98 g/mol, XLogP of 10.95, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamoyloxymethyl]phenyl] (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 24894413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).