butanedioic acid;4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-[(1S)-1-cyclohexylethyl]benzamide

C30H39ClN2O5S — CID 66706711

About butanedioic acid;4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-[(1S)-1-cyclohexylethyl]benzamide

butanedioic acid;4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-[(1S)-1-cyclohexylethyl]benzamide (PubChem CID 66706711) has the molecular formula C30H39ClN2O5S and a molecular weight of 575.17 g/mol. Its IUPAC name is butanedioic acid;4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-[(1S)-1-cyclohexylethyl]benzamide.

Molecular Properties

• Compound Name: butanedioic acid;4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-[(1S)-1-cyclohexylethyl]benzamide
• PubChem CID: 66706711
• Molecular Formula: C30H39ClN2O5S
• Molecular Weight: 575.17 g/mol
• Exact Mass: 574.23
• IUPAC Name: butanedioic acid;4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-[(1S)-1-cyclohexylethyl]benzamide
• SMILES: C[C@H](NC(=O)c1ccc(CSc2c(Cl)ccc3c2CCNCC3)cc1)C1CCCCC1.O=C(O)CCC(=O)O
• InChI: InChI=1S/C26H33ClN2OS.C4H6O4/c1-18(20-5-3-2-4-6-20)29-26(30)22-9-7-19(8-10-22)17-31-25-23-14-16-28-15-13-21(23)11-12-24(25)27;5-3(6)1-2-4(7)8/h7-12,18,20,28H,2-6,13-17H2,1H3,(H,29,30);1-2H2,(H,5,6)(H,7,8)/t18-;/m0./s1
• InChIKey: VALJMUHNAJXISE-FERBBOLQSA-N
• XLogP: 5.95
• TPSA: 115.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.17
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-[(1S)-1-cyclohexylethyl]benzamide?

The IUPAC name of butanedioic acid;4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-[(1S)-1-cyclohexylethyl]benzamide (CID 66706711) is butanedioic acid;4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-[(1S)-1-cyclohexylethyl]benzamide.

What is the SMILES notation for butanedioic acid;4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-[(1S)-1-cyclohexylethyl]benzamide?

The canonical SMILES for butanedioic acid;4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-[(1S)-1-cyclohexylethyl]benzamide is C[C@H](NC(=O)c1ccc(CSc2c(Cl)ccc3c2CCNCC3)cc1)C1CCCCC1.O=C(O)CCC(=O)O.

What is the InChIKey of butanedioic acid;4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-[(1S)-1-cyclohexylethyl]benzamide?

The InChIKey is VALJMUHNAJXISE-FERBBOLQSA-N. The full InChI is InChI=1S/C26H33ClN2OS.C4H6O4/c1-18(20-5-3-2-4-6-20)29-26(30)22-9-7-19(8-10-22)17-31-25-23-14-16-28-15-13-21(23)11-12-24(25)27;5-3(6)1-2-4(7)8/h7-12,18,20,28H,2-6,13-17H2,1H3,(H,29,30);1-2H2,(H,5,6)(H,7,8)/t18-;/m0./s1.

What are the key properties of butanedioic acid;4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-[(1S)-1-cyclohexylethyl]benzamide?

butanedioic acid;4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-[(1S)-1-cyclohexylethyl]benzamide has a molecular weight of 575.17 g/mol, XLogP of 5.95, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butanedioic acid;4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-[(1S)-1-cyclohexylethyl]benzamide is sourced from PubChem (CID 66706711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).