(Z)-7-[(1S,2R,3R,5R)-6,6-dimethyl-3-[(4-phenylbenzoyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

C29H35NO3 — CID 11091552

IUPAC(Z)-7-[(1S,2R,3R,5R)-6,6-dimethyl-3-[(4-phenylbenzoyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
SMILESCC1(C)[C@H]2C[C@@H](NC(=O)c3ccc(-c4ccccc4)cc3)[C@H](C/C=C\CCCC(=O)O)[C@@H]1C2
InChIInChI=1S/C29H35NO3/c1-29(2)23-18-25(29)24(12-8-3-4-9-13-27(31)32)26(19-23)30-28(33)22-16-14-21(15-17-22)20-10-6-5-7-11-20/h3,5-8,10-11,14-17,23-26H,4,9,12-13,18-19H2,1-2H3,(H,30,33)(H,31,32)/b8-3-/t23-,24-,25+,26-/m1/s1
InChIKeyFGTIZCIMMGVKNA-LGOKGUEOSA-N
MW445.60 g/mol
LogP6.34
Rot. Bonds9

About (Z)-7-[(1S,2R,3R,5R)-6,6-dimethyl-3-[(4-phenylbenzoyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

(Z)-7-[(1S,2R,3R,5R)-6,6-dimethyl-3-[(4-phenylbenzoyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (PubChem CID 11091552) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is (Z)-7-[(1S,2R,3R,5R)-6,6-dimethyl-3-[(4-phenylbenzoyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,2R,3R,5R)-6,6-dimethyl-3-[(4-phenylbenzoyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
PubChem CID11091552
Molecular FormulaC29H35NO3
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC Name(Z)-7-[(1S,2R,3R,5R)-6,6-dimethyl-3-[(4-phenylbenzoyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
SMILESCC1(C)[C@H]2C[C@@H](NC(=O)c3ccc(-c4ccccc4)cc3)[C@H](C/C=C\CCCC(=O)O)[C@@H]1C2
InChIInChI=1S/C29H35NO3/c1-29(2)23-18-25(29)24(12-8-3-4-9-13-27(31)32)26(19-23)30-28(33)22-16-14-21(15-17-22)20-10-6-5-7-11-20/h3,5-8,10-11,14-17,23-26H,4,9,12-13,18-19H2,1-2H3,(H,30,33)(H,31,32)/b8-3-/t23-,24-,25+,26-/m1/s1
InChIKeyFGTIZCIMMGVKNA-LGOKGUEOSA-N
XLogP6.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1S,2R,3R,5R)-6,6-dimethyl-3-[(4-phenylbenzoyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid with MolForge

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Related Compounds

7-[(1S,2S,3R,5R)-3-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 91010112
7-[(1S,2R,3R,5R)-3-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 91431782
(Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 58697859
(Z)-7-[(1S,2S,3S,5R)-6,6-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 88651085
7-[(1S,2R,5R)-6,6-dimethyl-3-[(2-methyl-1-benzothiophene-7-carbonyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 54211009
7-[(1R,2R,5S)-6,6-dimethyl-3-[(2-methyl-1-benzothiophene-7-carbonyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 54211008
(Z)-7-[(2S,3S)-3-[[(2S)-2-hydroxy-3-phenylpropyl]amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 13195677
(Z)-7-[(1R,2S,3R,5S)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 59032823
(Z)-7-[(1S,2R,3S,5R)-3-[(5-methoxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 59032819
7-[(1S,2S,5R)-3-[(4-bromophenoxy)sulfinylamino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 54256851
methyl (Z)-7-[(1S,2R,3R,4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 91335283
methyl (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate
CID 58697860

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2R,3R,5R)-6,6-dimethyl-3-[(4-phenylbenzoyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,2R,3R,5R)-6,6-dimethyl-3-[(4-phenylbenzoyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (CID 11091552) is (Z)-7-[(1S,2R,3R,5R)-6,6-dimethyl-3-[(4-phenylbenzoyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,2R,3R,5R)-6,6-dimethyl-3-[(4-phenylbenzoyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,2R,3R,5R)-6,6-dimethyl-3-[(4-phenylbenzoyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is CC1(C)[C@H]2C[C@@H](NC(=O)c3ccc(-c4ccccc4)cc3)[C@H](C/C=C\CCCC(=O)O)[C@@H]1C2.
What is the InChIKey of (Z)-7-[(1S,2R,3R,5R)-6,6-dimethyl-3-[(4-phenylbenzoyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The InChIKey is FGTIZCIMMGVKNA-LGOKGUEOSA-N. The full InChI is InChI=1S/C29H35NO3/c1-29(2)23-18-25(29)24(12-8-3-4-9-13-27(31)32)26(19-23)30-28(33)22-16-14-21(15-17-22)20-10-6-5-7-11-20/h3,5-8,10-11,14-17,23-26H,4,9,12-13,18-19H2,1-2H3,(H,30,33)(H,31,32)/b8-3-/t23-,24-,25+,26-/m1/s1.
What are the key properties of (Z)-7-[(1S,2R,3R,5R)-6,6-dimethyl-3-[(4-phenylbenzoyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
(Z)-7-[(1S,2R,3R,5R)-6,6-dimethyl-3-[(4-phenylbenzoyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid has a molecular weight of 445.60 g/mol, XLogP of 6.34, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,2R,3R,5R)-6,6-dimethyl-3-[(4-phenylbenzoyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 11091552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).