(2E,4E,6E,8E)-N-[(2R)-1-[[(2R)-1-amino-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]amino]-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]-3,7-dimethyl-9-(2-methyl-6-methylidenecyclohexen-1-yl)nona-2,4,6,8-tetraenamide

C71H101N5O5 — CID 89285378

About (2E,4E,6E,8E)-N-[(2R)-1-[[(2R)-1-amino-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]amino]-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]-3,7-dimethyl-9-(2-methyl-6-methylidenecyclohexen-1-yl)nona-2,4,6,8-tetraenamide

(2E,4E,6E,8E)-N-[(2R)-1-[[(2R)-1-amino-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]amino]-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]-3,7-dimethyl-9-(2-methyl-6-methylidenecyclohexen-1-yl)nona-2,4,6,8-tetraenamide (PubChem CID 89285378) has the molecular formula C71H101N5O5 and a molecular weight of 1104.62 g/mol. Its IUPAC name is (2E,4E,6E,8E)-N-[(2R)-1-[[(2R)-1-amino-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]amino]-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]-3,7-dimethyl-9-(2-methyl-6-methylidenecyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

Molecular Properties

• Compound Name: (2E,4E,6E,8E)-N-[(2R)-1-[[(2R)-1-amino-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]amino]-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]-3,7-dimethyl-9-(2-methyl-6-methylidenecyclohexen-1-yl)nona-2,4,6,8-tetraenamide
• PubChem CID: 89285378
• Molecular Formula: C71H101N5O5
• Molecular Weight: 1104.62 g/mol
• Exact Mass: 1103.78
• IUPAC Name: (2E,4E,6E,8E)-N-[(2R)-1-[[(2R)-1-amino-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]amino]-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]-3,7-dimethyl-9-(2-methyl-6-methylidenecyclohexen-1-yl)nona-2,4,6,8-tetraenamide
• SMILES: C=C1CCCC(C)=C1/C=C/C(C)=C/C=C/C(C)=C/C(=O)N[C@H](CCCCNC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)C(=O)N[C@H](CCCCNC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)C(N)=O
• InChI: InChI=1S/C71H101N5O5/c1-50(37-40-60-56(7)31-22-32-57(60)8)25-19-30-55(6)49-67(79)75-64(36-16-18-46-74-66(78)48-54(5)29-21-27-52(3)39-42-62-59(10)34-24-44-71(62,13)14)69(81)76-63(68(72)80)35-15-17-45-73-65(77)47-53(4)28-20-26-51(2)38-41-61-58(9)33-23-43-70(61,11)12/h19-21,25-30,37-42,47-49,63-64H,7,15-18,22-24,31-36,43-46H2,1-6,8-14H3,(H2,72,80)(H,73,77)(H,74,78)(H,75,79)(H,76,81)/b28-20+,29-21+,30-19+,40-37+,41-38+,42-39+,50-25+,51-26+,52-27+,53-47+,54-48+,55-49+/t63-,64-/m1/s1
• InChIKey: KQGJRAIKSIJZRI-HXDUJPQHSA-N
• XLogP: 15.14
• TPSA: 159.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 29
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1104.62
LogP ≤ 5	15.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-N-[(2R)-1-[[(2R)-1-amino-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]amino]-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]-3,7-dimethyl-9-(2-methyl-6-methylidenecyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

The IUPAC name of (2E,4E,6E,8E)-N-[(2R)-1-[[(2R)-1-amino-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]amino]-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]-3,7-dimethyl-9-(2-methyl-6-methylidenecyclohexen-1-yl)nona-2,4,6,8-tetraenamide (CID 89285378) is (2E,4E,6E,8E)-N-[(2R)-1-[[(2R)-1-amino-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]amino]-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]-3,7-dimethyl-9-(2-methyl-6-methylidenecyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

What is the SMILES notation for (2E,4E,6E,8E)-N-[(2R)-1-[[(2R)-1-amino-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]amino]-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]-3,7-dimethyl-9-(2-methyl-6-methylidenecyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

The canonical SMILES for (2E,4E,6E,8E)-N-[(2R)-1-[[(2R)-1-amino-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]amino]-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]-3,7-dimethyl-9-(2-methyl-6-methylidenecyclohexen-1-yl)nona-2,4,6,8-tetraenamide is C=C1CCCC(C)=C1/C=C/C(C)=C/C=C/C(C)=C/C(=O)N[C@H](CCCCNC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)C(=O)N[C@H](CCCCNC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)C(N)=O.

What is the InChIKey of (2E,4E,6E,8E)-N-[(2R)-1-[[(2R)-1-amino-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]amino]-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]-3,7-dimethyl-9-(2-methyl-6-methylidenecyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

The InChIKey is KQGJRAIKSIJZRI-HXDUJPQHSA-N. The full InChI is InChI=1S/C71H101N5O5/c1-50(37-40-60-56(7)31-22-32-57(60)8)25-19-30-55(6)49-67(79)75-64(36-16-18-46-74-66(78)48-54(5)29-21-27-52(3)39-42-62-59(10)34-24-44-71(62,13)14)69(81)76-63(68(72)80)35-15-17-45-73-65(77)47-53(4)28-20-26-51(2)38-41-61-58(9)33-23-43-70(61,11)12/h19-21,25-30,37-42,47-49,63-64H,7,15-18,22-24,31-36,43-46H2,1-6,8-14H3,(H2,72,80)(H,73,77)(H,74,78)(H,75,79)(H,76,81)/b28-20+,29-21+,30-19+,40-37+,41-38+,42-39+,50-25+,51-26+,52-27+,53-47+,54-48+,55-49+/t63-,64-/m1/s1.

What are the key properties of (2E,4E,6E,8E)-N-[(2R)-1-[[(2R)-1-amino-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]amino]-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]-3,7-dimethyl-9-(2-methyl-6-methylidenecyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

(2E,4E,6E,8E)-N-[(2R)-1-[[(2R)-1-amino-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]amino]-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]-3,7-dimethyl-9-(2-methyl-6-methylidenecyclohexen-1-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 1104.62 g/mol, XLogP of 15.14, 29 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,8E)-N-[(2R)-1-[[(2R)-1-amino-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]amino]-6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-1-oxohexan-2-yl]-3,7-dimethyl-9-(2-methyl-6-methylidenecyclohexen-1-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 89285378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).