tert-butyl-[(2S)-1-[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]carbamic acid

C26H34ClN3O5S — CID 69473028

IUPACtert-butyl-[(2S)-1-[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](Cc1ccccc1)CN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H34ClN3O5S/c1-26(2,3)30(25(32)33)21(17-19-9-5-4-6-10-19)18-29(23-11-7-8-16-28-24(23)31)36(34,35)22-14-12-20(27)13-15-22/h4-6,9-10,12-15,21,23H,7-8,11,16-18H2,1-3H3,(H,28,31)(H,32,33)/t21-,23+/m0/s1
InChIKeyYOVGWUJKAYQFBE-JTHBVZDNSA-N
MW536.09 g/mol
LogP4.39
Rot. Bonds8

About tert-butyl-[(2S)-1-[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]carbamic acid

tert-butyl-[(2S)-1-[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]carbamic acid (PubChem CID 69473028) has the molecular formula C26H34ClN3O5S and a molecular weight of 536.09 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-1-[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]carbamic acid
PubChem CID69473028
Molecular FormulaC26H34ClN3O5S
Molecular Weight536.09 g/mol
Exact Mass535.19
IUPAC Nametert-butyl-[(2S)-1-[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](Cc1ccccc1)CN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H34ClN3O5S/c1-26(2,3)30(25(32)33)21(17-19-9-5-4-6-10-19)18-29(23-11-7-8-16-28-24(23)31)36(34,35)22-14-12-20(27)13-15-22/h4-6,9-10,12-15,21,23H,7-8,11,16-18H2,1-3H3,(H,28,31)(H,32,33)/t21-,23+/m0/s1
InChIKeyYOVGWUJKAYQFBE-JTHBVZDNSA-N
XLogP4.39
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.09
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl-[(2S)-1-[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]carbamic 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 tert-butyl-[(2S)-1-[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-1-[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]carbamic acid (CID 69473028) is tert-butyl-[(2S)-1-[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-1-[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-1-[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H](Cc1ccccc1)CN([C@@H]1CCCCNC1=O)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl-[(2S)-1-[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]carbamic acid?
The InChIKey is YOVGWUJKAYQFBE-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H34ClN3O5S/c1-26(2,3)30(25(32)33)21(17-19-9-5-4-6-10-19)18-29(23-11-7-8-16-28-24(23)31)36(34,35)22-14-12-20(27)13-15-22/h4-6,9-10,12-15,21,23H,7-8,11,16-18H2,1-3H3,(H,28,31)(H,32,33)/t21-,23+/m0/s1.
What are the key properties of tert-butyl-[(2S)-1-[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]carbamic acid?
tert-butyl-[(2S)-1-[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]carbamic acid has a molecular weight of 536.09 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-1-[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 69473028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).