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

C36H64N6O7S — CID 59166662

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

tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]butanoyl]amino]-3-oxopropyl]carbamate (PubChem CID 59166662) has the molecular formula C36H64N6O7S and a molecular weight of 725.01 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]butanoyl]amino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]butanoyl]amino]-3-oxopropyl]carbamate
• PubChem CID: 59166662
• Molecular Formula: C36H64N6O7S
• Molecular Weight: 725.01 g/mol
• Exact Mass: 724.46
• IUPAC Name: tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]butanoyl]amino]-3-oxopropyl]carbamate
• SMILES: CC[C@@H](Cc1nc(C)cs1)C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C
• InChI: InChI=1S/C36H64N6O7S/c1-13-25(16-29-39-24(9)19-50-29)32(45)41-27(18-38-35(48)49-36(10,11)12)33(46)40-26(14-20(2)3)28(43)15-23(8)31(44)42-30(22(6)7)34(47)37-17-21(4)5/h19-23,25-28,30,43H,13-18H2,1-12H3,(H,37,47)(H,38,48)(H,40,46)(H,41,45)(H,42,44)/t23-,25+,26+,27+,28+,30+/m1/s1
• InChIKey: GSLKZZYLMSKRCG-PLOVNWCASA-N
• XLogP: 3.86
• TPSA: 187.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.01
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]butanoyl]amino]-3-oxopropyl]carbamate (CID 59166662) is tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]butanoyl]amino]-3-oxopropyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]butanoyl]amino]-3-oxopropyl]carbamate is CC[C@@H](Cc1nc(C)cs1)C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C.

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

The InChIKey is GSLKZZYLMSKRCG-PLOVNWCASA-N. The full InChI is InChI=1S/C36H64N6O7S/c1-13-25(16-29-39-24(9)19-50-29)32(45)41-27(18-38-35(48)49-36(10,11)12)33(46)40-26(14-20(2)3)28(43)15-23(8)31(44)42-30(22(6)7)34(47)37-17-21(4)5/h19-23,25-28,30,43H,13-18H2,1-12H3,(H,37,47)(H,38,48)(H,40,46)(H,41,45)(H,42,44)/t23-,25+,26+,27+,28+,30+/m1/s1.

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

tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]butanoyl]amino]-3-oxopropyl]carbamate has a molecular weight of 725.01 g/mol, XLogP of 3.86, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]butanoyl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 59166662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).