formic acid;N-(4-methylphenyl)sulfonyl-3-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide

C33H47N3O6S — CID 69435475

IUPACformic acid;N-(4-methylphenyl)sulfonyl-3-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide
SMILESCc1ccc(S(=O)(=O)NC(=O)CCNC2CCC(CCN3CCc4ccc(C(=O)C(C)C)cc4CC3)CC2)cc1.O=CO
InChIInChI=1S/C32H45N3O4S.CH2O2/c1-23(2)32(37)28-9-8-26-16-20-35(21-17-27(26)22-28)19-15-25-6-10-29(11-7-25)33-18-14-31(36)34-40(38,39)30-12-4-24(3)5-13-30;2-1-3/h4-5,8-9,12-13,22-23,25,29,33H,6-7,10-11,14-21H2,1-3H3,(H,34,36);1H,(H,2,3)
InChIKeyHQDVYEVKUKDINC-UHFFFAOYSA-N
MW613.82 g/mol
LogP4.37
Rot. Bonds11

About formic acid;N-(4-methylphenyl)sulfonyl-3-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide

formic acid;N-(4-methylphenyl)sulfonyl-3-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide (PubChem CID 69435475) has the molecular formula C33H47N3O6S and a molecular weight of 613.82 g/mol. Its IUPAC name is formic acid;N-(4-methylphenyl)sulfonyl-3-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide.

Molecular Properties

Compound Nameformic acid;N-(4-methylphenyl)sulfonyl-3-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide
PubChem CID69435475
Molecular FormulaC33H47N3O6S
Molecular Weight613.82 g/mol
Exact Mass613.32
IUPAC Nameformic acid;N-(4-methylphenyl)sulfonyl-3-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide
SMILESCc1ccc(S(=O)(=O)NC(=O)CCNC2CCC(CCN3CCc4ccc(C(=O)C(C)C)cc4CC3)CC2)cc1.O=CO
InChIInChI=1S/C32H45N3O4S.CH2O2/c1-23(2)32(37)28-9-8-26-16-20-35(21-17-27(26)22-28)19-15-25-6-10-29(11-7-25)33-18-14-31(36)34-40(38,39)30-12-4-24(3)5-13-30;2-1-3/h4-5,8-9,12-13,22-23,25,29,33H,6-7,10-11,14-21H2,1-3H3,(H,34,36);1H,(H,2,3)
InChIKeyHQDVYEVKUKDINC-UHFFFAOYSA-N
XLogP4.37
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.82
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;N-(4-methylphenyl)sulfonyl-3-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide?
The IUPAC name of formic acid;N-(4-methylphenyl)sulfonyl-3-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide (CID 69435475) is formic acid;N-(4-methylphenyl)sulfonyl-3-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide.
What is the SMILES notation for formic acid;N-(4-methylphenyl)sulfonyl-3-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide?
The canonical SMILES for formic acid;N-(4-methylphenyl)sulfonyl-3-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide is Cc1ccc(S(=O)(=O)NC(=O)CCNC2CCC(CCN3CCc4ccc(C(=O)C(C)C)cc4CC3)CC2)cc1.O=CO.
What is the InChIKey of formic acid;N-(4-methylphenyl)sulfonyl-3-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide?
The InChIKey is HQDVYEVKUKDINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O4S.CH2O2/c1-23(2)32(37)28-9-8-26-16-20-35(21-17-27(26)22-28)19-15-25-6-10-29(11-7-25)33-18-14-31(36)34-40(38,39)30-12-4-24(3)5-13-30;2-1-3/h4-5,8-9,12-13,22-23,25,29,33H,6-7,10-11,14-21H2,1-3H3,(H,34,36);1H,(H,2,3).
What are the key properties of formic acid;N-(4-methylphenyl)sulfonyl-3-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide?
formic acid;N-(4-methylphenyl)sulfonyl-3-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide has a molecular weight of 613.82 g/mol, XLogP of 4.37, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-(4-methylphenyl)sulfonyl-3-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide is sourced from PubChem (CID 69435475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).