(2E,4E,6E,8E)-N-[(5S)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-6-(ethylamino)-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

C48H71N3O3 — CID 89285273

IUPAC(2E,4E,6E,8E)-N-[(5S)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-6-(ethylamino)-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILESCCNC(=O)[C@H](CCCCNC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)NC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C48H71N3O3/c1-12-49-46(54)43(51-45(53)34-38(5)22-16-20-36(3)27-29-42-40(7)24-18-31-48(42,10)11)25-13-14-32-50-44(52)33-37(4)21-15-19-35(2)26-28-41-39(6)23-17-30-47(41,8)9/h15-16,19-22,26-29,33-34,43H,12-14,17-18,23-25,30-32H2,1-11H3,(H,49,54)(H,50,52)(H,51,53)/b21-15+,22-16+,28-26+,29-27+,35-19+,36-20+,37-33+,38-34+/t43-/m0/s1
InChIKeyBVZRKJAZKXGYTM-WXTIBTSPSA-N
MW738.11 g/mol
LogP10.96
Rot. Bonds18

About (2E,4E,6E,8E)-N-[(5S)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-6-(ethylamino)-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

(2E,4E,6E,8E)-N-[(5S)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-6-(ethylamino)-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (PubChem CID 89285273) has the molecular formula C48H71N3O3 and a molecular weight of 738.11 g/mol. Its IUPAC name is (2E,4E,6E,8E)-N-[(5S)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-6-(ethylamino)-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

Molecular Properties

Compound Name(2E,4E,6E,8E)-N-[(5S)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-6-(ethylamino)-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
PubChem CID89285273
Molecular FormulaC48H71N3O3
Molecular Weight738.11 g/mol
Exact Mass737.55
IUPAC Name(2E,4E,6E,8E)-N-[(5S)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-6-(ethylamino)-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILESCCNC(=O)[C@H](CCCCNC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)NC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C48H71N3O3/c1-12-49-46(54)43(51-45(53)34-38(5)22-16-20-36(3)27-29-42-40(7)24-18-31-48(42,10)11)25-13-14-32-50-44(52)33-37(4)21-15-19-35(2)26-28-41-39(6)23-17-30-47(41,8)9/h15-16,19-22,26-29,33-34,43H,12-14,17-18,23-25,30-32H2,1-11H3,(H,49,54)(H,50,52)(H,51,53)/b21-15+,22-16+,28-26+,29-27+,35-19+,36-20+,37-33+,38-34+/t43-/m0/s1
InChIKeyBVZRKJAZKXGYTM-WXTIBTSPSA-N
XLogP10.96
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.11
LogP ≤ 510.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,4E,6E,8E)-N-[(5S)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-6-(ethylamino)-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-N-[(5S)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-6-(ethylamino)-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The IUPAC name of (2E,4E,6E,8E)-N-[(5S)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-6-(ethylamino)-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (CID 89285273) is (2E,4E,6E,8E)-N-[(5S)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-6-(ethylamino)-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.
What is the SMILES notation for (2E,4E,6E,8E)-N-[(5S)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-6-(ethylamino)-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The canonical SMILES for (2E,4E,6E,8E)-N-[(5S)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-6-(ethylamino)-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is CCNC(=O)[C@H](CCCCNC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)NC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of (2E,4E,6E,8E)-N-[(5S)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-6-(ethylamino)-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The InChIKey is BVZRKJAZKXGYTM-WXTIBTSPSA-N. The full InChI is InChI=1S/C48H71N3O3/c1-12-49-46(54)43(51-45(53)34-38(5)22-16-20-36(3)27-29-42-40(7)24-18-31-48(42,10)11)25-13-14-32-50-44(52)33-37(4)21-15-19-35(2)26-28-41-39(6)23-17-30-47(41,8)9/h15-16,19-22,26-29,33-34,43H,12-14,17-18,23-25,30-32H2,1-11H3,(H,49,54)(H,50,52)(H,51,53)/b21-15+,22-16+,28-26+,29-27+,35-19+,36-20+,37-33+,38-34+/t43-/m0/s1.
What are the key properties of (2E,4E,6E,8E)-N-[(5S)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-6-(ethylamino)-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
(2E,4E,6E,8E)-N-[(5S)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-6-(ethylamino)-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 738.11 g/mol, XLogP of 10.96, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-N-[(5S)-5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-6-(ethylamino)-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 89285273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).