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-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate

C33H45N7O9S2 — CID 10930666

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-(4-nitrophenyl)-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-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 10930666) has the molecular formula C33H45N7O9S2 and a molecular weight of 747.90 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-(4-nitrophenyl)-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-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 10930666
• Molecular Formula: C33H45N7O9S2
• Molecular Weight: 747.90 g/mol
• Exact Mass: 747.27
• 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-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
• SMILES: COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)OC(C)(C)C)C(O)c2nccs2)c(C)c1C
• InChI: InChI=1S/C33H45N7O9S2/c1-19-17-26(48-7)20(2)21(3)28(19)51(46,47)39-31(34)36-14-8-9-24(27(41)30-35-15-16-50-30)37-29(42)25(38-32(43)49-33(4,5)6)18-22-10-12-23(13-11-22)40(44)45/h10-13,15-17,24-25,27,41H,8-9,14,18H2,1-7H3,(H,37,42)(H,38,43)(H3,34,36,39)/t24-,25-,27?/m0/s1
• InChIKey: JUSYZIGBEIYMBO-MVAOMIMOSA-N
• XLogP: 3.71
• TPSA: 237.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.90
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(4-nitrophenyl)-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-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate (CID 10930666) 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-(4-nitrophenyl)-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-(4-nitrophenyl)-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-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate is COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@H](Cc2ccc([N+](=O)[O-])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]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is JUSYZIGBEIYMBO-MVAOMIMOSA-N. The full InChI is InChI=1S/C33H45N7O9S2/c1-19-17-26(48-7)20(2)21(3)28(19)51(46,47)39-31(34)36-14-8-9-24(27(41)30-35-15-16-50-30)37-29(42)25(38-32(43)49-33(4,5)6)18-22-10-12-23(13-11-22)40(44)45/h10-13,15-17,24-25,27,41H,8-9,14,18H2,1-7H3,(H,37,42)(H,38,43)(H3,34,36,39)/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-(4-nitrophenyl)-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-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 747.90 g/mol, XLogP of 3.71, 15 rotatable bonds, 5 hydrogen bond donors, and 12 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-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10930666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).