3-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide

C34H37F2N3O3S — CID 69354405

IUPAC3-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide
SMILESO=C(Cc1cc(F)cc(F)c1)NC(CC1CCCCC1)C(=O)Nc1ccccc1[C@@H]1C(=O)NCCS[C@H]1c1ccccc1
InChIInChI=1S/C34H37F2N3O3S/c35-25-17-23(18-26(36)21-25)20-30(40)38-29(19-22-9-3-1-4-10-22)33(41)39-28-14-8-7-13-27(28)31-32(24-11-5-2-6-12-24)43-16-15-37-34(31)42/h2,5-8,11-14,17-18,21-22,29,31-32H,1,3-4,9-10,15-16,19-20H2,(H,37,42)(H,38,40)(H,39,41)/t29?,31-,32-/m0/s1
InChIKeyYYHHSAULDZDBGL-OJDTUPNSSA-N
MW605.75 g/mol
LogP6.29
Rot. Bonds9

About 3-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide

3-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide (PubChem CID 69354405) has the molecular formula C34H37F2N3O3S and a molecular weight of 605.75 g/mol. Its IUPAC name is 3-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide.

Molecular Properties

Compound Name3-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide
PubChem CID69354405
Molecular FormulaC34H37F2N3O3S
Molecular Weight605.75 g/mol
Exact Mass605.25
IUPAC Name3-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide
SMILESO=C(Cc1cc(F)cc(F)c1)NC(CC1CCCCC1)C(=O)Nc1ccccc1[C@@H]1C(=O)NCCS[C@H]1c1ccccc1
InChIInChI=1S/C34H37F2N3O3S/c35-25-17-23(18-26(36)21-25)20-30(40)38-29(19-22-9-3-1-4-10-22)33(41)39-28-14-8-7-13-27(28)31-32(24-11-5-2-6-12-24)43-16-15-37-34(31)42/h2,5-8,11-14,17-18,21-22,29,31-32H,1,3-4,9-10,15-16,19-20H2,(H,37,42)(H,38,40)(H,39,41)/t29?,31-,32-/m0/s1
InChIKeyYYHHSAULDZDBGL-OJDTUPNSSA-N
XLogP6.29
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.75
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide?
The IUPAC name of 3-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide (CID 69354405) is 3-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide.
What is the SMILES notation for 3-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide?
The canonical SMILES for 3-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide is O=C(Cc1cc(F)cc(F)c1)NC(CC1CCCCC1)C(=O)Nc1ccccc1[C@@H]1C(=O)NCCS[C@H]1c1ccccc1.
What is the InChIKey of 3-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide?
The InChIKey is YYHHSAULDZDBGL-OJDTUPNSSA-N. The full InChI is InChI=1S/C34H37F2N3O3S/c35-25-17-23(18-26(36)21-25)20-30(40)38-29(19-22-9-3-1-4-10-22)33(41)39-28-14-8-7-13-27(28)31-32(24-11-5-2-6-12-24)43-16-15-37-34(31)42/h2,5-8,11-14,17-18,21-22,29,31-32H,1,3-4,9-10,15-16,19-20H2,(H,37,42)(H,38,40)(H,39,41)/t29?,31-,32-/m0/s1.
What are the key properties of 3-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide?
3-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide has a molecular weight of 605.75 g/mol, XLogP of 6.29, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide is sourced from PubChem (CID 69354405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).