tert-butyl N-[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate

C29H49N7O7S2 — CID 131713786

About tert-butyl N-[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 131713786) has the molecular formula C29H49N7O7S2 and a molecular weight of 671.89 g/mol. Its IUPAC name is tert-butyl N-[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
• PubChem CID: 131713786
• Molecular Formula: C29H49N7O7S2
• Molecular Weight: 671.89 g/mol
• Exact Mass: 671.31
• IUPAC Name: tert-butyl N-[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
• SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C)C(N)=O
• InChI: InChI=1S/C29H49N7O7S2/c1-18(2)17-23(26(39)33-21(24(30)37)14-16-44-7)34-25(38)22(35-28(40)43-29(4,5)6)9-8-15-32-27(31)36-45(41,42)20-12-10-19(3)11-13-20/h10-13,18,21-23H,8-9,14-17H2,1-7H3,(H2,30,37)(H,33,39)(H,34,38)(H,35,40)(H3,31,32,36)/t21-,22+,23-/m0/s1
• InChIKey: NQGDDNXOEIKOEC-ZRBLBEILSA-N
• XLogP: 1.52
• TPSA: 224.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.89
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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-[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate (CID 131713786) is tert-butyl N-[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate is CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C)C(N)=O.

What is the InChIKey of tert-butyl N-[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

The InChIKey is NQGDDNXOEIKOEC-ZRBLBEILSA-N. The full InChI is InChI=1S/C29H49N7O7S2/c1-18(2)17-23(26(39)33-21(24(30)37)14-16-44-7)34-25(38)22(35-28(40)43-29(4,5)6)9-8-15-32-27(31)36-45(41,42)20-12-10-19(3)11-13-20/h10-13,18,21-23H,8-9,14-17H2,1-7H3,(H2,30,37)(H,33,39)(H,34,38)(H,35,40)(H3,31,32,36)/t21-,22+,23-/m0/s1.

What are the key properties of tert-butyl N-[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

tert-butyl N-[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 671.89 g/mol, XLogP of 1.52, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 131713786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).