cis-(1S,2R)-2-[[6-[(Z)-N-[[2-(1-adamantyl)acetyl]amino]-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohexane-1-carboxylic acid

C29H37N3O6 — CID 28692087

IUPACcis-(1S,2R)-2-[[6-[(Z)-N-[[2-(1-adamantyl)acetyl]amino]-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESC/C(=N/NC(=O)CC12CC3CC(CC(C3)C1)C2)c1cc2c(cc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)OCO2
InChIInChI=1S/C29H37N3O6/c1-16(31-32-26(33)14-29-11-17-6-18(12-29)8-19(7-17)13-29)22-9-24-25(38-15-37-24)10-23(22)30-27(34)20-4-2-3-5-21(20)28(35)36/h9-10,17-21H,2-8,11-15H2,1H3,(H,30,34)(H,32,33)(H,35,36)/b31-16-/t17?,18?,19?,20-,21+,29?/m1/s1
InChIKeyRPPXYKTVBZYCDY-BOVJRXJZSA-N
MW523.63 g/mol
LogP4.69
Rot. Bonds7

About cis-(1S,2R)-2-[[6-[(Z)-N-[[2-(1-adamantyl)acetyl]amino]-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[[6-[(Z)-N-[[2-(1-adamantyl)acetyl]amino]-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 28692087) has the molecular formula C29H37N3O6 and a molecular weight of 523.63 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[6-[(Z)-N-[[2-(1-adamantyl)acetyl]amino]-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[6-[(Z)-N-[[2-(1-adamantyl)acetyl]amino]-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID28692087
Molecular FormulaC29H37N3O6
Molecular Weight523.63 g/mol
Exact Mass523.27
IUPAC Namecis-(1S,2R)-2-[[6-[(Z)-N-[[2-(1-adamantyl)acetyl]amino]-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESC/C(=N/NC(=O)CC12CC3CC(CC(C3)C1)C2)c1cc2c(cc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)OCO2
InChIInChI=1S/C29H37N3O6/c1-16(31-32-26(33)14-29-11-17-6-18(12-29)8-19(7-17)13-29)22-9-24-25(38-15-37-24)10-23(22)30-27(34)20-4-2-3-5-21(20)28(35)36/h9-10,17-21H,2-8,11-15H2,1H3,(H,30,34)(H,32,33)(H,35,36)/b31-16-/t17?,18?,19?,20-,21+,29?/m1/s1
InChIKeyRPPXYKTVBZYCDY-BOVJRXJZSA-N
XLogP4.69
TPSA126.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze cis-(1S,2R)-2-[[6-[(Z)-N-[[2-(1-adamantyl)acetyl]amino]-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohexane-1-carboxylic 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 cis-(1S,2R)-2-[[6-[(Z)-N-[[2-(1-adamantyl)acetyl]amino]-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[6-[(Z)-N-[[2-(1-adamantyl)acetyl]amino]-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 28692087) is cis-(1S,2R)-2-[[6-[(Z)-N-[[2-(1-adamantyl)acetyl]amino]-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[6-[(Z)-N-[[2-(1-adamantyl)acetyl]amino]-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[6-[(Z)-N-[[2-(1-adamantyl)acetyl]amino]-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohexane-1-carboxylic acid is C/C(=N/NC(=O)CC12CC3CC(CC(C3)C1)C2)c1cc2c(cc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)OCO2.
What is the InChIKey of cis-(1S,2R)-2-[[6-[(Z)-N-[[2-(1-adamantyl)acetyl]amino]-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is RPPXYKTVBZYCDY-BOVJRXJZSA-N. The full InChI is InChI=1S/C29H37N3O6/c1-16(31-32-26(33)14-29-11-17-6-18(12-29)8-19(7-17)13-29)22-9-24-25(38-15-37-24)10-23(22)30-27(34)20-4-2-3-5-21(20)28(35)36/h9-10,17-21H,2-8,11-15H2,1H3,(H,30,34)(H,32,33)(H,35,36)/b31-16-/t17?,18?,19?,20-,21+,29?/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[6-[(Z)-N-[[2-(1-adamantyl)acetyl]amino]-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[[6-[(Z)-N-[[2-(1-adamantyl)acetyl]amino]-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 523.63 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[6-[(Z)-N-[[2-(1-adamantyl)acetyl]amino]-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 28692087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).