trans-(1S,4R)-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-pent-1-ynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycycloheptane-1-carboxylic acid

C31H39N3O4 — CID 118629812

IUPACtrans-(1S,4R)-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-pent-1-ynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycycloheptane-1-carboxylic acid
SMILESCCCC#Cc1cnc(C(=O)Nc2ccc([C@@]3(O)CCC[C@H](C(=O)O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C31H39N3O4/c1-4-5-6-9-24-20-32-27(33-24)28(35)34-26-11-10-23(19-25(26)21-12-16-30(2,3)17-13-21)31(38)15-7-8-22(14-18-31)29(36)37/h10-12,19-20,22,38H,4-5,7-8,13-18H2,1-3H3,(H,32,33)(H,34,35)(H,36,37)/t22-,31+/m0/s1
InChIKeyOHFVREWWSWTFRW-WKRVVKTRSA-N
MW517.67 g/mol
LogP6.26
Rot. Bonds6

About trans-(1S,4R)-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-pent-1-ynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycycloheptane-1-carboxylic acid

trans-(1S,4R)-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-pent-1-ynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycycloheptane-1-carboxylic acid (PubChem CID 118629812) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is trans-(1S,4R)-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-pent-1-ynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycycloheptane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,4R)-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-pent-1-ynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycycloheptane-1-carboxylic acid
PubChem CID118629812
Molecular FormulaC31H39N3O4
Molecular Weight517.67 g/mol
Exact Mass517.29
IUPAC Nametrans-(1S,4R)-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-pent-1-ynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycycloheptane-1-carboxylic acid
SMILESCCCC#Cc1cnc(C(=O)Nc2ccc([C@@]3(O)CCC[C@H](C(=O)O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C31H39N3O4/c1-4-5-6-9-24-20-32-27(33-24)28(35)34-26-11-10-23(19-25(26)21-12-16-30(2,3)17-13-21)31(38)15-7-8-22(14-18-31)29(36)37/h10-12,19-20,22,38H,4-5,7-8,13-18H2,1-3H3,(H,32,33)(H,34,35)(H,36,37)/t22-,31+/m0/s1
InChIKeyOHFVREWWSWTFRW-WKRVVKTRSA-N
XLogP6.26
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 56.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,4R)-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-pent-1-ynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycycloheptane-1-carboxylic acid?
The IUPAC name of trans-(1S,4R)-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-pent-1-ynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycycloheptane-1-carboxylic acid (CID 118629812) is trans-(1S,4R)-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-pent-1-ynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycycloheptane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,4R)-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-pent-1-ynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycycloheptane-1-carboxylic acid?
The canonical SMILES for trans-(1S,4R)-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-pent-1-ynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycycloheptane-1-carboxylic acid is CCCC#Cc1cnc(C(=O)Nc2ccc([C@@]3(O)CCC[C@H](C(=O)O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of trans-(1S,4R)-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-pent-1-ynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycycloheptane-1-carboxylic acid?
The InChIKey is OHFVREWWSWTFRW-WKRVVKTRSA-N. The full InChI is InChI=1S/C31H39N3O4/c1-4-5-6-9-24-20-32-27(33-24)28(35)34-26-11-10-23(19-25(26)21-12-16-30(2,3)17-13-21)31(38)15-7-8-22(14-18-31)29(36)37/h10-12,19-20,22,38H,4-5,7-8,13-18H2,1-3H3,(H,32,33)(H,34,35)(H,36,37)/t22-,31+/m0/s1.
What are the key properties of trans-(1S,4R)-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-pent-1-ynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycycloheptane-1-carboxylic acid?
trans-(1S,4R)-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-pent-1-ynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycycloheptane-1-carboxylic acid has a molecular weight of 517.67 g/mol, XLogP of 6.26, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,4R)-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-pent-1-ynyl-1H-imidazole-2-carbonyl)amino]phenyl]-4-hydroxycycloheptane-1-carboxylic acid is sourced from PubChem (CID 118629812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).