(4-methyl-1,3-thiazol-2-yl)methyl N-[(2S)-1-[[(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]-3-(methanesulfonamido)-1-oxopropan-2-yl]carbamate

C29H52N6O8S2 — CID 59166656

About (4-methyl-1,3-thiazol-2-yl)methyl N-[(2S)-1-[[(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]-3-(methanesulfonamido)-1-oxopropan-2-yl]carbamate

(4-methyl-1,3-thiazol-2-yl)methyl N-[(2S)-1-[[(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]-3-(methanesulfonamido)-1-oxopropan-2-yl]carbamate (PubChem CID 59166656) has the molecular formula C29H52N6O8S2 and a molecular weight of 676.90 g/mol. Its IUPAC name is (4-methyl-1,3-thiazol-2-yl)methyl N-[(2S)-1-[[(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]-3-(methanesulfonamido)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: (4-methyl-1,3-thiazol-2-yl)methyl N-[(2S)-1-[[(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]-3-(methanesulfonamido)-1-oxopropan-2-yl]carbamate
• PubChem CID: 59166656
• Molecular Formula: C29H52N6O8S2
• Molecular Weight: 676.90 g/mol
• Exact Mass: 676.33
• IUPAC Name: (4-methyl-1,3-thiazol-2-yl)methyl N-[(2S)-1-[[(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]-3-(methanesulfonamido)-1-oxopropan-2-yl]carbamate
• SMILES: Cc1csc(COC(=O)N[C@@H](CNS(C)(=O)=O)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)n1
• InChI: InChI=1S/C29H52N6O8S2/c1-16(2)10-21(23(36)11-19(7)26(37)35-25(18(5)6)28(39)30-12-17(3)4)33-27(38)22(13-31-45(9,41)42)34-29(40)43-14-24-32-20(8)15-44-24/h15-19,21-23,25,31,36H,10-14H2,1-9H3,(H,30,39)(H,33,38)(H,34,40)(H,35,37)/t19-,21+,22+,23+,25+/m1/s1
• InChIKey: KTXKGNHLRHXNEV-MHYAVGLSSA-N
• XLogP: 1.43
• TPSA: 204.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.90
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,3-thiazol-2-yl)methyl N-[(2S)-1-[[(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]-3-(methanesulfonamido)-1-oxopropan-2-yl]carbamate?

The IUPAC name of (4-methyl-1,3-thiazol-2-yl)methyl N-[(2S)-1-[[(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]-3-(methanesulfonamido)-1-oxopropan-2-yl]carbamate (CID 59166656) is (4-methyl-1,3-thiazol-2-yl)methyl N-[(2S)-1-[[(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]-3-(methanesulfonamido)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for (4-methyl-1,3-thiazol-2-yl)methyl N-[(2S)-1-[[(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]-3-(methanesulfonamido)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for (4-methyl-1,3-thiazol-2-yl)methyl N-[(2S)-1-[[(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]-3-(methanesulfonamido)-1-oxopropan-2-yl]carbamate is Cc1csc(COC(=O)N[C@@H](CNS(C)(=O)=O)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)n1.

What is the InChIKey of (4-methyl-1,3-thiazol-2-yl)methyl N-[(2S)-1-[[(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]-3-(methanesulfonamido)-1-oxopropan-2-yl]carbamate?

The InChIKey is KTXKGNHLRHXNEV-MHYAVGLSSA-N. The full InChI is InChI=1S/C29H52N6O8S2/c1-16(2)10-21(23(36)11-19(7)26(37)35-25(18(5)6)28(39)30-12-17(3)4)33-27(38)22(13-31-45(9,41)42)34-29(40)43-14-24-32-20(8)15-44-24/h15-19,21-23,25,31,36H,10-14H2,1-9H3,(H,30,39)(H,33,38)(H,34,40)(H,35,37)/t19-,21+,22+,23+,25+/m1/s1.

What are the key properties of (4-methyl-1,3-thiazol-2-yl)methyl N-[(2S)-1-[[(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]-3-(methanesulfonamido)-1-oxopropan-2-yl]carbamate?

(4-methyl-1,3-thiazol-2-yl)methyl N-[(2S)-1-[[(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]-3-(methanesulfonamido)-1-oxopropan-2-yl]carbamate has a molecular weight of 676.90 g/mol, XLogP of 1.43, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methyl-1,3-thiazol-2-yl)methyl N-[(2S)-1-[[(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]-3-(methanesulfonamido)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59166656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).