tert-butyl N-[(2S)-4-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate

C27H36ClNO5S — CID 67287699

IUPACtert-butyl N-[(2S)-4-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate
SMILESCOCOc1ccc(C2CC2)cc1Sc1ccc(CC[C@@](C)(CO)NC(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C27H36ClNO5S/c1-26(2,3)34-25(31)29-27(4,16-30)13-12-19-8-10-21(15-22(19)28)35-24-14-20(18-6-7-18)9-11-23(24)33-17-32-5/h8-11,14-15,18,30H,6-7,12-13,16-17H2,1-5H3,(H,29,31)/t27-/m0/s1
InChIKeyBONRZJXMMGHBOW-MHZLTWQESA-N
MW522.11 g/mol
LogP6.56
Rot. Bonds11

About tert-butyl N-[(2S)-4-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate

tert-butyl N-[(2S)-4-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate (PubChem CID 67287699) has the molecular formula C27H36ClNO5S and a molecular weight of 522.11 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate
PubChem CID67287699
Molecular FormulaC27H36ClNO5S
Molecular Weight522.11 g/mol
Exact Mass521.20
IUPAC Nametert-butyl N-[(2S)-4-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate
SMILESCOCOc1ccc(C2CC2)cc1Sc1ccc(CC[C@@](C)(CO)NC(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C27H36ClNO5S/c1-26(2,3)34-25(31)29-27(4,16-30)13-12-19-8-10-21(15-22(19)28)35-24-14-20(18-6-7-18)9-11-23(24)33-17-32-5/h8-11,14-15,18,30H,6-7,12-13,16-17H2,1-5H3,(H,29,31)/t27-/m0/s1
InChIKeyBONRZJXMMGHBOW-MHZLTWQESA-N
XLogP6.56
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.11
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-4-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate 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 N-[(2S)-4-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate (CID 67287699) is tert-butyl N-[(2S)-4-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate is COCOc1ccc(C2CC2)cc1Sc1ccc(CC[C@@](C)(CO)NC(=O)OC(C)(C)C)c(Cl)c1.
What is the InChIKey of tert-butyl N-[(2S)-4-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate?
The InChIKey is BONRZJXMMGHBOW-MHZLTWQESA-N. The full InChI is InChI=1S/C27H36ClNO5S/c1-26(2,3)34-25(31)29-27(4,16-30)13-12-19-8-10-21(15-22(19)28)35-24-14-20(18-6-7-18)9-11-23(24)33-17-32-5/h8-11,14-15,18,30H,6-7,12-13,16-17H2,1-5H3,(H,29,31)/t27-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate has a molecular weight of 522.11 g/mol, XLogP of 6.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate is sourced from PubChem (CID 67287699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).