tert-butyl N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-chloro-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C30H43ClN2O7S — CID 67092321

About tert-butyl N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-chloro-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-chloro-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 67092321) has the molecular formula C30H43ClN2O7S and a molecular weight of 611.20 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-chloro-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-chloro-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 67092321
• Molecular Formula: C30H43ClN2O7S
• Molecular Weight: 611.20 g/mol
• Exact Mass: 610.25
• IUPAC Name: tert-butyl N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-chloro-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)(CCCCCl)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H43ClN2O7S/c1-29(2,3)40-28(35)32-24(17-22-11-7-6-8-12-22)25(34)19-33(20-30(4,5)15-9-10-16-31)41(36,37)23-13-14-26-27(18-23)39-21-38-26/h6-8,11-14,18,24-25,34H,9-10,15-17,19-21H2,1-5H3,(H,32,35)/t24-,25-/m0/s1
• InChIKey: JHMPTAJUEDAEIY-DQEYMECFSA-N
• XLogP: 5.34
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.20
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-chloro-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-chloro-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 67092321) is tert-butyl N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-chloro-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-chloro-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-chloro-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)(CCCCCl)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of tert-butyl N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-chloro-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is JHMPTAJUEDAEIY-DQEYMECFSA-N. The full InChI is InChI=1S/C30H43ClN2O7S/c1-29(2,3)40-28(35)32-24(17-22-11-7-6-8-12-22)25(34)19-33(20-30(4,5)15-9-10-16-31)41(36,37)23-13-14-26-27(18-23)39-21-38-26/h6-8,11-14,18,24-25,34H,9-10,15-17,19-21H2,1-5H3,(H,32,35)/t24-,25-/m0/s1.

What are the key properties of tert-butyl N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-chloro-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

tert-butyl N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-chloro-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 611.20 g/mol, XLogP of 5.34, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-chloro-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 67092321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).