[4-[[2-[(4-acetamidobenzoyl)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-(butanoyloxymethyl)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

C123H139N7O17 — CID 158974406

IUPAC[4-[[2-[(4-acetamidobenzoyl)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-(butanoyloxymethyl)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
SMILESCC(=O)Nc1ccc(C(=O)Nc2ccccc2NC(=O)OCc2ccc(OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C3=C(C)CCCC3(C)C)cc2)cc1.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.CCCC(=O)OCc1ccc(OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)cc1
InChIInChI=1S/C49H52N4O7.C43H47N3O6.C31H40O4/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;1-29(16-25-37-31(3)13-10-26-43(37,5)6)11-9-12-30(2)27-40(48)52-36-23-17-33(18-24-36)28-51-42(50)46-39-15-8-7-14-38(39)45-41(49)34-19-21-35(22-20-34)44-32(4)47;1-7-10-29(32)34-22-26-15-17-27(18-16-26)35-30(33)21-24(3)12-8-11-23(2)14-19-28-25(4)13-9-20-31(28,5)6/h6-8,10-12,14-26,28-30H,9,13,27,31-33H2,1-5H3,(H,51,56)(H,52,55)(H,53,57);7-9,11-12,14-25,27H,10,13,26,28H2,1-6H3,(H,44,47)(H,45,49)(H,46,50);8,11-12,14-19,21H,7,9-10,13,20,22H2,1-6H3/b12-8+,26-17+,34-11+,35-29+;12-9+,25-16+,29-11+,30-27+;12-8+,19-14+,23-11+,24-21+
InChIKeyJOFBEAAILQJFNS-JOQJQBKYSA-N
MW1987.50 g/mol
LogP29.00
Rot. Bonds37

About [4-[[2-[(4-acetamidobenzoyl)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-(butanoyloxymethyl)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

[4-[[2-[(4-acetamidobenzoyl)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-(butanoyloxymethyl)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 158974406) has the molecular formula C123H139N7O17 and a molecular weight of 1987.50 g/mol. Its IUPAC name is [4-[[2-[(4-acetamidobenzoyl)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-(butanoyloxymethyl)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.

Molecular Properties

Compound Name[4-[[2-[(4-acetamidobenzoyl)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-(butanoyloxymethyl)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 CID158974406
Molecular FormulaC123H139N7O17
Molecular Weight1987.50 g/mol
Exact Mass1986.02
IUPAC Name[4-[[2-[(4-acetamidobenzoyl)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-(butanoyloxymethyl)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
SMILESCC(=O)Nc1ccc(C(=O)Nc2ccccc2NC(=O)OCc2ccc(OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C3=C(C)CCCC3(C)C)cc2)cc1.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.CCCC(=O)OCc1ccc(OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)cc1
InChIInChI=1S/C49H52N4O7.C43H47N3O6.C31H40O4/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;1-29(16-25-37-31(3)13-10-26-43(37,5)6)11-9-12-30(2)27-40(48)52-36-23-17-33(18-24-36)28-51-42(50)46-39-15-8-7-14-38(39)45-41(49)34-19-21-35(22-20-34)44-32(4)47;1-7-10-29(32)34-22-26-15-17-27(18-16-26)35-30(33)21-24(3)12-8-11-23(2)14-19-28-25(4)13-9-20-31(28,5)6/h6-8,10-12,14-26,28-30H,9,13,27,31-33H2,1-5H3,(H,51,56)(H,52,55)(H,53,57);7-9,11-12,14-25,27H,10,13,26,28H2,1-6H3,(H,44,47)(H,45,49)(H,46,50);8,11-12,14-19,21H,7,9-10,13,20,22H2,1-6H3/b12-8+,26-17+,34-11+,35-29+;12-9+,25-16+,29-11+,30-27+;12-8+,19-14+,23-11+,24-21+
InChIKeyJOFBEAAILQJFNS-JOQJQBKYSA-N
XLogP29.00
TPSA320.38 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds37
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001987.50
LogP ≤ 529.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [4-[[2-[(4-acetamidobenzoyl)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-(butanoyloxymethyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(4-acetamidobenzoyl)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-(butanoyloxymethyl)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?
The IUPAC name of [4-[[2-[(4-acetamidobenzoyl)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-(butanoyloxymethyl)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 (CID 158974406) is [4-[[2-[(4-acetamidobenzoyl)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-(butanoyloxymethyl)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.
What is the SMILES notation for [4-[[2-[(4-acetamidobenzoyl)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-(butanoyloxymethyl)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?
The canonical SMILES for [4-[[2-[(4-acetamidobenzoyl)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-(butanoyloxymethyl)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 is CC(=O)Nc1ccc(C(=O)Nc2ccccc2NC(=O)OCc2ccc(OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C3=C(C)CCCC3(C)C)cc2)cc1.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.CCCC(=O)OCc1ccc(OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)cc1.
What is the InChIKey of [4-[[2-[(4-acetamidobenzoyl)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-(butanoyloxymethyl)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?
The InChIKey is JOFBEAAILQJFNS-JOQJQBKYSA-N. The full InChI is InChI=1S/C49H52N4O7.C43H47N3O6.C31H40O4/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;1-29(16-25-37-31(3)13-10-26-43(37,5)6)11-9-12-30(2)27-40(48)52-36-23-17-33(18-24-36)28-51-42(50)46-39-15-8-7-14-38(39)45-41(49)34-19-21-35(22-20-34)44-32(4)47;1-7-10-29(32)34-22-26-15-17-27(18-16-26)35-30(33)21-24(3)12-8-11-23(2)14-19-28-25(4)13-9-20-31(28,5)6/h6-8,10-12,14-26,28-30H,9,13,27,31-33H2,1-5H3,(H,51,56)(H,52,55)(H,53,57);7-9,11-12,14-25,27H,10,13,26,28H2,1-6H3,(H,44,47)(H,45,49)(H,46,50);8,11-12,14-19,21H,7,9-10,13,20,22H2,1-6H3/b12-8+,26-17+,34-11+,35-29+;12-9+,25-16+,29-11+,30-27+;12-8+,19-14+,23-11+,24-21+.
What are the key properties of [4-[[2-[(4-acetamidobenzoyl)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-(butanoyloxymethyl)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?
[4-[[2-[(4-acetamidobenzoyl)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-(butanoyloxymethyl)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 1987.50 g/mol, XLogP of 29.00, 37 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[(4-acetamidobenzoyl)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-(butanoyloxymethyl)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 is sourced from PubChem (CID 158974406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).