tert-butyl N-[3-[[1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxohexan-2-yl]amino]-3-oxopropyl]-N-[[2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]carbamate

C38H58F2N6O7S — CID 69236637

About tert-butyl N-[3-[[1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxohexan-2-yl]amino]-3-oxopropyl]-N-[[2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]carbamate

tert-butyl N-[3-[[1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxohexan-2-yl]amino]-3-oxopropyl]-N-[[2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]carbamate (PubChem CID 69236637) has the molecular formula C38H58F2N6O7S and a molecular weight of 780.98 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxohexan-2-yl]amino]-3-oxopropyl]-N-[[2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxohexan-2-yl]amino]-3-oxopropyl]-N-[[2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]carbamate
• PubChem CID: 69236637
• Molecular Formula: C38H58F2N6O7S
• Molecular Weight: 780.98 g/mol
• Exact Mass: 780.41
• IUPAC Name: tert-butyl N-[3-[[1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxohexan-2-yl]amino]-3-oxopropyl]-N-[[2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]carbamate
• SMILES: Cc1csc(CC(C)C(=O)NN(CCC(=O)NC(Cc2cc(F)cc(F)c2)C(O)CC(C)C(=O)NC(C(=O)NCC(C)C)C(C)C)C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C38H58F2N6O7S/c1-21(2)19-41-36(51)33(22(3)4)44-34(49)23(5)13-30(47)29(17-26-15-27(39)18-28(40)16-26)43-31(48)11-12-46(37(52)53-38(8,9)10)45-35(50)24(6)14-32-42-25(7)20-54-32/h15-16,18,20-24,29-30,33,47H,11-14,17,19H2,1-10H3,(H,41,51)(H,43,48)(H,44,49)(H,45,50)
• InChIKey: RBLMWNVIPKCJNG-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 179.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	780.98
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxohexan-2-yl]amino]-3-oxopropyl]-N-[[2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]carbamate?

The IUPAC name of tert-butyl N-[3-[[1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxohexan-2-yl]amino]-3-oxopropyl]-N-[[2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]carbamate (CID 69236637) is tert-butyl N-[3-[[1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxohexan-2-yl]amino]-3-oxopropyl]-N-[[2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxohexan-2-yl]amino]-3-oxopropyl]-N-[[2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]carbamate?

The canonical SMILES for tert-butyl N-[3-[[1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxohexan-2-yl]amino]-3-oxopropyl]-N-[[2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]carbamate is Cc1csc(CC(C)C(=O)NN(CCC(=O)NC(Cc2cc(F)cc(F)c2)C(O)CC(C)C(=O)NC(C(=O)NCC(C)C)C(C)C)C(=O)OC(C)(C)C)n1.

What is the InChIKey of tert-butyl N-[3-[[1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxohexan-2-yl]amino]-3-oxopropyl]-N-[[2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]carbamate?

The InChIKey is RBLMWNVIPKCJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58F2N6O7S/c1-21(2)19-41-36(51)33(22(3)4)44-34(49)23(5)13-30(47)29(17-26-15-27(39)18-28(40)16-26)43-31(48)11-12-46(37(52)53-38(8,9)10)45-35(50)24(6)14-32-42-25(7)20-54-32/h15-16,18,20-24,29-30,33,47H,11-14,17,19H2,1-10H3,(H,41,51)(H,43,48)(H,44,49)(H,45,50).

What are the key properties of tert-butyl N-[3-[[1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxohexan-2-yl]amino]-3-oxopropyl]-N-[[2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]carbamate?

tert-butyl N-[3-[[1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxohexan-2-yl]amino]-3-oxopropyl]-N-[[2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]carbamate has a molecular weight of 780.98 g/mol, XLogP of 4.59, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxohexan-2-yl]amino]-3-oxopropyl]-N-[[2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]carbamate is sourced from PubChem (CID 69236637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).