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]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate

C39H50N6O7S2 — CID 11767901

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]-1-oxo-3-(4-phenylphenyl)propan-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]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate (PubChem CID 11767901) has the molecular formula C39H50N6O7S2 and a molecular weight of 779.00 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]-1-oxo-3-(4-phenylphenyl)propan-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]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
• PubChem CID: 11767901
• Molecular Formula: C39H50N6O7S2
• Molecular Weight: 779.00 g/mol
• Exact Mass: 778.32
• 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]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
• SMILES: COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)OC(C)(C)C)C(O)c2nccs2)c(C)c1C
• InChI: InChI=1S/C39H50N6O7S2/c1-24-22-32(51-7)25(2)26(3)34(24)54(49,50)45-37(40)42-19-11-14-30(33(46)36-41-20-21-53-36)43-35(47)31(44-38(48)52-39(4,5)6)23-27-15-17-29(18-16-27)28-12-9-8-10-13-28/h8-10,12-13,15-18,20-22,30-31,33,46H,11,14,19,23H2,1-7H3,(H,43,47)(H,44,48)(H3,40,42,45)/t30-,31-,33?/m0/s1
• InChIKey: ZZCHBFQYNPPWCA-KZNDPDLVSA-N
• XLogP: 5.47
• TPSA: 194.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.00
LogP ≤ 5	5.47
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]-1-oxo-3-(4-phenylphenyl)propan-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]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate (CID 11767901) 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]-1-oxo-3-(4-phenylphenyl)propan-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]-1-oxo-3-(4-phenylphenyl)propan-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]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate is COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)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]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate?

The InChIKey is ZZCHBFQYNPPWCA-KZNDPDLVSA-N. The full InChI is InChI=1S/C39H50N6O7S2/c1-24-22-32(51-7)25(2)26(3)34(24)54(49,50)45-37(40)42-19-11-14-30(33(46)36-41-20-21-53-36)43-35(47)31(44-38(48)52-39(4,5)6)23-27-15-17-29(18-16-27)28-12-9-8-10-13-28/h8-10,12-13,15-18,20-22,30-31,33,46H,11,14,19,23H2,1-7H3,(H,43,47)(H,44,48)(H3,40,42,45)/t30-,31-,33?/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]-1-oxo-3-(4-phenylphenyl)propan-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]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate has a molecular weight of 779.00 g/mol, XLogP of 5.47, 15 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]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 11767901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).