tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanoyl]amino]methyl]phenyl]methylsulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate

C51H83N9O10S — CID 166969989

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanoyl]amino]methyl]phenyl]methylsulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanoyl]amino]methyl]phenyl]methylsulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate (PubChem CID 166969989) has the molecular formula C51H83N9O10S and a molecular weight of 1014.34 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanoyl]amino]methyl]phenyl]methylsulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanoyl]amino]methyl]phenyl]methylsulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
• PubChem CID: 166969989
• Molecular Formula: C51H83N9O10S
• Molecular Weight: 1014.34 g/mol
• Exact Mass: 1013.60
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanoyl]amino]methyl]phenyl]methylsulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
• SMILES: C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)NS(=O)(=O)Cc1ccc(CNC(=O)[C@H](CCCNC(N)O)NC(=O)[C@@H](N)C(C)C)cc1
• InChI: InChI=1S/C51H83N9O10S/c1-31(2)38(59(14)46(65)40(49(6,7)8)57-45(64)41(60(15)48(67)70-50(9,10)11)51(12,13)36-20-17-16-18-21-36)28-33(5)42(61)58-71(68,69)30-35-25-23-34(24-26-35)29-55-43(62)37(22-19-27-54-47(53)66)56-44(63)39(52)32(3)4/h16-18,20-21,23-26,28,31-32,37-41,47,54,66H,19,22,27,29-30,52-53H2,1-15H3,(H,55,62)(H,56,63)(H,57,64)(H,58,61)/b33-28+/t37-,38+,39-,40+,41+,47?/m0/s1
• InChIKey: BSPAFPBPENPRRZ-JFVZHQEASA-N
• XLogP: 3.49
• TPSA: 284.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.34
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanoyl]amino]methyl]phenyl]methylsulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanoyl]amino]methyl]phenyl]methylsulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate (CID 166969989) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanoyl]amino]methyl]phenyl]methylsulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanoyl]amino]methyl]phenyl]methylsulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanoyl]amino]methyl]phenyl]methylsulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)NS(=O)(=O)Cc1ccc(CNC(=O)[C@H](CCCNC(N)O)NC(=O)[C@@H](N)C(C)C)cc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanoyl]amino]methyl]phenyl]methylsulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate?

The InChIKey is BSPAFPBPENPRRZ-JFVZHQEASA-N. The full InChI is InChI=1S/C51H83N9O10S/c1-31(2)38(59(14)46(65)40(49(6,7)8)57-45(64)41(60(15)48(67)70-50(9,10)11)51(12,13)36-20-17-16-18-21-36)28-33(5)42(61)58-71(68,69)30-35-25-23-34(24-26-35)29-55-43(62)37(22-19-27-54-47(53)66)56-44(63)39(52)32(3)4/h16-18,20-21,23-26,28,31-32,37-41,47,54,66H,19,22,27,29-30,52-53H2,1-15H3,(H,55,62)(H,56,63)(H,57,64)(H,58,61)/b33-28+/t37-,38+,39-,40+,41+,47?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanoyl]amino]methyl]phenyl]methylsulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanoyl]amino]methyl]phenyl]methylsulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate has a molecular weight of 1014.34 g/mol, XLogP of 3.49, 24 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanoyl]amino]methyl]phenyl]methylsulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 166969989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).