(4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxo-3-propan-2-ylsulfonylpropan-2-yl]carbamate

C31H55N5O8S2 — CID 59658810

About (4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxo-3-propan-2-ylsulfonylpropan-2-yl]carbamate

(4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxo-3-propan-2-ylsulfonylpropan-2-yl]carbamate (PubChem CID 59658810) has the molecular formula C31H55N5O8S2 and a molecular weight of 689.94 g/mol. Its IUPAC name is (4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxo-3-propan-2-ylsulfonylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: (4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxo-3-propan-2-ylsulfonylpropan-2-yl]carbamate
• PubChem CID: 59658810
• Molecular Formula: C31H55N5O8S2
• Molecular Weight: 689.94 g/mol
• Exact Mass: 689.35
• IUPAC Name: (4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxo-3-propan-2-ylsulfonylpropan-2-yl]carbamate
• SMILES: Cc1csc(COC(=O)N[C@@H](CS(=O)(=O)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)n1
• InChI: InChI=1S/C31H55N5O8S2/c1-17(2)11-23(25(37)12-21(9)28(38)36-27(19(5)6)30(40)32-13-18(3)4)34-29(39)24(16-46(42,43)20(7)8)35-31(41)44-14-26-33-22(10)15-45-26/h15,17-21,23-25,27,37H,11-14,16H2,1-10H3,(H,32,40)(H,34,39)(H,35,41)(H,36,38)/t21-,23-,24+,25+,27-/m1/s1
• InChIKey: SMZBELUBRYPDEC-WHEQMZTLSA-N
• XLogP: 2.70
• TPSA: 192.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.94
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxo-3-propan-2-ylsulfonylpropan-2-yl]carbamate (CID 59658810) is (4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxo-3-propan-2-ylsulfonylpropan-2-yl]carbamate.

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

The canonical SMILES for (4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxo-3-propan-2-ylsulfonylpropan-2-yl]carbamate is Cc1csc(COC(=O)N[C@@H](CS(=O)(=O)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)n1.

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

The InChIKey is SMZBELUBRYPDEC-WHEQMZTLSA-N. The full InChI is InChI=1S/C31H55N5O8S2/c1-17(2)11-23(25(37)12-21(9)28(38)36-27(19(5)6)30(40)32-13-18(3)4)34-29(39)24(16-46(42,43)20(7)8)35-31(41)44-14-26-33-22(10)15-45-26/h15,17-21,23-25,27,37H,11-14,16H2,1-10H3,(H,32,40)(H,34,39)(H,35,41)(H,36,38)/t21-,23-,24+,25+,27-/m1/s1.

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

(4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxo-3-propan-2-ylsulfonylpropan-2-yl]carbamate has a molecular weight of 689.94 g/mol, XLogP of 2.70, 19 rotatable bonds, 5 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-[(2R)-1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxo-3-propan-2-ylsulfonylpropan-2-yl]carbamate is sourced from PubChem (CID 59658810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).