tert-butyl N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamate

C33H44F2N6O7S2 — CID 11061620

About tert-butyl N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 11061620) has the molecular formula C33H44F2N6O7S2 and a molecular weight of 738.88 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 11061620
• Molecular Formula: C33H44F2N6O7S2
• Molecular Weight: 738.88 g/mol
• Exact Mass: 738.27
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamate
• SMILES: COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@H](Cc2ccc(F)c(F)c2)NC(=O)OC(C)(C)C)C(O)c2nccs2)c(C)c1C
• InChI: InChI=1S/C33H44F2N6O7S2/c1-18-15-26(47-7)19(2)20(3)28(18)50(45,46)41-31(36)38-12-8-9-24(27(42)30-37-13-14-49-30)39-29(43)25(40-32(44)48-33(4,5)6)17-21-10-11-22(34)23(35)16-21/h10-11,13-16,24-25,27,42H,8-9,12,17H2,1-7H3,(H,39,43)(H,40,44)(H3,36,38,41)/t24-,25-,27?/m0/s1
• InChIKey: CFYGLAHLWQILIH-MVAOMIMOSA-N
• XLogP: 4.08
• TPSA: 194.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.88
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamate (CID 11061620) is tert-butyl N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamate is COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@H](Cc2ccc(F)c(F)c2)NC(=O)OC(C)(C)C)C(O)c2nccs2)c(C)c1C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is CFYGLAHLWQILIH-MVAOMIMOSA-N. The full InChI is InChI=1S/C33H44F2N6O7S2/c1-18-15-26(47-7)19(2)20(3)28(18)50(45,46)41-31(36)38-12-8-9-24(27(42)30-37-13-14-49-30)39-29(43)25(40-32(44)48-33(4,5)6)17-21-10-11-22(34)23(35)16-21/h10-11,13-16,24-25,27,42H,8-9,12,17H2,1-7H3,(H,39,43)(H,40,44)(H3,36,38,41)/t24-,25-,27?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 738.88 g/mol, XLogP of 4.08, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11061620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).