(2,5-dimethyl-1,3-thiazol-4-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]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate

C30H53N5O8S2 — CID 59658801

About (2,5-dimethyl-1,3-thiazol-4-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]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate

(2,5-dimethyl-1,3-thiazol-4-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]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate (PubChem CID 59658801) has the molecular formula C30H53N5O8S2 and a molecular weight of 675.91 g/mol. Its IUPAC name is (2,5-dimethyl-1,3-thiazol-4-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]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: (2,5-dimethyl-1,3-thiazol-4-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]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 59658801
• Molecular Formula: C30H53N5O8S2
• Molecular Weight: 675.91 g/mol
• Exact Mass: 675.33
• IUPAC Name: (2,5-dimethyl-1,3-thiazol-4-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]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate
• SMILES: Cc1nc(COC(=O)N[C@@H](CS(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)c(C)s1
• InChI: InChI=1S/C30H53N5O8S2/c1-16(2)11-22(25(36)12-19(7)27(37)35-26(18(5)6)29(39)31-13-17(3)4)33-28(38)24(15-45(10,41)42)34-30(40)43-14-23-20(8)44-21(9)32-23/h16-19,22,24-26,36H,11-15H2,1-10H3,(H,31,39)(H,33,38)(H,34,40)(H,35,37)/t19-,22-,24+,25+,26-/m1/s1
• InChIKey: CJVUGRBXKMRMAQ-GESDVVHTSA-N
• XLogP: 2.23
• TPSA: 192.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.91
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-1,3-thiazol-4-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]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of (2,5-dimethyl-1,3-thiazol-4-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]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate (CID 59658801) is (2,5-dimethyl-1,3-thiazol-4-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]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for (2,5-dimethyl-1,3-thiazol-4-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]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for (2,5-dimethyl-1,3-thiazol-4-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]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate is Cc1nc(COC(=O)N[C@@H](CS(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)c(C)s1.

What is the InChIKey of (2,5-dimethyl-1,3-thiazol-4-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]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate?

The InChIKey is CJVUGRBXKMRMAQ-GESDVVHTSA-N. The full InChI is InChI=1S/C30H53N5O8S2/c1-16(2)11-22(25(36)12-19(7)27(37)35-26(18(5)6)29(39)31-13-17(3)4)33-28(38)24(15-45(10,41)42)34-30(40)43-14-23-20(8)44-21(9)32-23/h16-19,22,24-26,36H,11-15H2,1-10H3,(H,31,39)(H,33,38)(H,34,40)(H,35,37)/t19-,22-,24+,25+,26-/m1/s1.

What are the key properties of (2,5-dimethyl-1,3-thiazol-4-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]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate?

(2,5-dimethyl-1,3-thiazol-4-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]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate has a molecular weight of 675.91 g/mol, XLogP of 2.23, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dimethyl-1,3-thiazol-4-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]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59658801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).