(2S)-2-[[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phenylpropanoic acid

C29H37NO3 — CID 90477858

IUPAC(2S)-2-[[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phenylpropanoic acid
SMILESCC1=C(/C=C/C(C)=C\C=C\C(C)=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C29H37NO3/c1-21(16-17-25-23(3)13-10-18-29(25,4)5)11-9-12-22(2)19-27(31)30-26(28(32)33)20-24-14-7-6-8-15-24/h6-9,11-12,14-17,19,26H,10,13,18,20H2,1-5H3,(H,30,31)(H,32,33)/b12-9+,17-16+,21-11-,22-19-/t26-/m0/s1
InChIKeyKQFROUCLXDASFA-GPQYOMPFSA-N
MW447.62 g/mol
LogP6.33
Rot. Bonds9

About (2S)-2-[[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phenylpropanoic acid (PubChem CID 90477858) has the molecular formula C29H37NO3 and a molecular weight of 447.62 g/mol. Its IUPAC name is (2S)-2-[[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phenylpropanoic acid
PubChem CID90477858
Molecular FormulaC29H37NO3
Molecular Weight447.62 g/mol
Exact Mass447.28
IUPAC Name(2S)-2-[[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phenylpropanoic acid
SMILESCC1=C(/C=C/C(C)=C\C=C\C(C)=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C29H37NO3/c1-21(16-17-25-23(3)13-10-18-29(25,4)5)11-9-12-22(2)19-27(31)30-26(28(32)33)20-24-14-7-6-8-15-24/h6-9,11-12,14-17,19,26H,10,13,18,20H2,1-5H3,(H,30,31)(H,32,33)/b12-9+,17-16+,21-11-,22-19-/t26-/m0/s1
InChIKeyKQFROUCLXDASFA-GPQYOMPFSA-N
XLogP6.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phenylpropanoic acid (CID 90477858) is (2S)-2-[[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phenylpropanoic acid is CC1=C(/C=C/C(C)=C\C=C\C(C)=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C(C)(C)CCC1.
What is the InChIKey of (2S)-2-[[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phenylpropanoic acid?
The InChIKey is KQFROUCLXDASFA-GPQYOMPFSA-N. The full InChI is InChI=1S/C29H37NO3/c1-21(16-17-25-23(3)13-10-18-29(25,4)5)11-9-12-22(2)19-27(31)30-26(28(32)33)20-24-14-7-6-8-15-24/h6-9,11-12,14-17,19,26H,10,13,18,20H2,1-5H3,(H,30,31)(H,32,33)/b12-9+,17-16+,21-11-,22-19-/t26-/m0/s1.
What are the key properties of (2S)-2-[[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phenylpropanoic acid has a molecular weight of 447.62 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 90477858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).