tert-butyl N-[1-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1,4-dioxobutan-2-yl]carbamate

C33H58N6O7S — CID 69237592

About tert-butyl N-[1-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[1-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 69237592) has the molecular formula C33H58N6O7S and a molecular weight of 682.93 g/mol. Its IUPAC name is tert-butyl N-[1-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 69237592
• Molecular Formula: C33H58N6O7S
• Molecular Weight: 682.93 g/mol
• Exact Mass: 682.41
• IUPAC Name: tert-butyl N-[1-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: Cc1csc(CNC(=O)CC(NC(=O)OC(C)(C)C)C(=O)NC(CC(C)C)C(O)CC(C)C(=O)NC(C(=O)NCC(C)C)C(C)C)n1
• InChI: InChI=1S/C33H58N6O7S/c1-18(2)12-23(25(40)13-21(7)29(42)39-28(20(5)6)31(44)35-15-19(3)4)37-30(43)24(38-32(45)46-33(9,10)11)14-26(41)34-16-27-36-22(8)17-47-27/h17-21,23-25,28,40H,12-16H2,1-11H3,(H,34,41)(H,35,44)(H,37,43)(H,38,45)(H,39,42)
• InChIKey: PNMRFKFVZLDBOI-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 187.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.93
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1,4-dioxobutan-2-yl]carbamate (CID 69237592) is tert-butyl N-[1-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1,4-dioxobutan-2-yl]carbamate is Cc1csc(CNC(=O)CC(NC(=O)OC(C)(C)C)C(=O)NC(CC(C)C)C(O)CC(C)C(=O)NC(C(=O)NCC(C)C)C(C)C)n1.

What is the InChIKey of tert-butyl N-[1-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is PNMRFKFVZLDBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58N6O7S/c1-18(2)12-23(25(40)13-21(7)29(42)39-28(20(5)6)31(44)35-15-19(3)4)37-30(43)24(38-32(45)46-33(9,10)11)14-26(41)34-16-27-36-22(8)17-47-27/h17-21,23-25,28,40H,12-16H2,1-11H3,(H,34,41)(H,35,44)(H,37,43)(H,38,45)(H,39,42).

What are the key properties of tert-butyl N-[1-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[1-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 682.93 g/mol, XLogP of 3.18, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 69237592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).