[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-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]-methylcarbamic acid

C37H53N5O7S — CID 126505030

About [(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-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]-methylcarbamic acid

[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-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]-methylcarbamic acid (PubChem CID 126505030) has the molecular formula C37H53N5O7S and a molecular weight of 711.93 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-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]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-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]-methylcarbamic acid
• PubChem CID: 126505030
• Molecular Formula: C37H53N5O7S
• Molecular Weight: 711.93 g/mol
• Exact Mass: 711.37
• IUPAC Name: [(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-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]-methylcarbamic acid
• SMILES: C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)O)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)NS(=O)(=O)c1ccc(C2(N)CC2)cc1
• InChI: InChI=1S/C37H53N5O7S/c1-23(2)28(22-24(3)31(43)40-50(48,49)27-18-16-26(17-19-27)37(38)20-21-37)41(9)33(45)29(35(4,5)6)39-32(44)30(42(10)34(46)47)36(7,8)25-14-12-11-13-15-25/h11-19,22-23,28-30H,20-21,38H2,1-10H3,(H,39,44)(H,40,43)(H,46,47)/b24-22+/t28-,29-,30-/m1/s1
• InChIKey: HIRUSCKYCBFXQA-BQAKYFSSSA-N
• XLogP: 4.36
• TPSA: 179.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.93
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-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]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-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]-methylcarbamic acid (CID 126505030) is [(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-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]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-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]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-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]-methylcarbamic acid is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)O)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)NS(=O)(=O)c1ccc(C2(N)CC2)cc1.

What is the InChIKey of [(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-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]-methylcarbamic acid?

The InChIKey is HIRUSCKYCBFXQA-BQAKYFSSSA-N. The full InChI is InChI=1S/C37H53N5O7S/c1-23(2)28(22-24(3)31(43)40-50(48,49)27-18-16-26(17-19-27)37(38)20-21-37)41(9)33(45)29(35(4,5)6)39-32(44)30(42(10)34(46)47)36(7,8)25-14-12-11-13-15-25/h11-19,22-23,28-30H,20-21,38H2,1-10H3,(H,39,44)(H,40,43)(H,46,47)/b24-22+/t28-,29-,30-/m1/s1.

What are the key properties of [(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-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]-methylcarbamic acid?

[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-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]-methylcarbamic acid has a molecular weight of 711.93 g/mol, XLogP of 4.36, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-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]-methylcarbamic acid is sourced from PubChem (CID 126505030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).