tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[methyl(propan-2-yl)amino]-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

C36H60N4O5 — CID 58650227

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[methyl(propan-2-yl)amino]-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)-2,5-dimethyl-6-[methyl(propan-2-yl)amino]-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 58650227) has the molecular formula C36H60N4O5 and a molecular weight of 628.90 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[methyl(propan-2-yl)amino]-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)-2,5-dimethyl-6-[methyl(propan-2-yl)amino]-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: 58650227
• Molecular Formula: C36H60N4O5
• Molecular Weight: 628.90 g/mol
• Exact Mass: 628.46
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[methyl(propan-2-yl)amino]-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)N(C)C(C)C
• InChI: InChI=1S/C36H60N4O5/c1-23(2)27(22-25(5)31(42)38(14)24(3)4)39(15)32(43)28(34(6,7)8)37-30(41)29(40(16)33(44)45-35(9,10)11)36(12,13)26-20-18-17-19-21-26/h17-24,27-29H,1-16H3,(H,37,41)/b25-22+/t27-,28-,29-/m1/s1
• InChIKey: NDYQCBJMQCPJIM-LPLACJLSSA-N
• XLogP: 6.03
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.90
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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)-2,5-dimethyl-6-[methyl(propan-2-yl)amino]-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)-2,5-dimethyl-6-[methyl(propan-2-yl)amino]-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 58650227) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[methyl(propan-2-yl)amino]-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)-2,5-dimethyl-6-[methyl(propan-2-yl)amino]-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)-2,5-dimethyl-6-[methyl(propan-2-yl)amino]-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)N(C)C(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[methyl(propan-2-yl)amino]-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 NDYQCBJMQCPJIM-LPLACJLSSA-N. The full InChI is InChI=1S/C36H60N4O5/c1-23(2)27(22-25(5)31(42)38(14)24(3)4)39(15)32(43)28(34(6,7)8)37-30(41)29(40(16)33(44)45-35(9,10)11)36(12,13)26-20-18-17-19-21-26/h17-24,27-29H,1-16H3,(H,37,41)/b25-22+/t27-,28-,29-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[methyl(propan-2-yl)amino]-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)-2,5-dimethyl-6-[methyl(propan-2-yl)amino]-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 628.90 g/mol, XLogP of 6.03, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[methyl(propan-2-yl)amino]-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 58650227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).