(4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-8-[[(1R)-1-cyclohexyl-2-(2-methylpropylamino)-2-oxoethyl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate

C32H55N5O8S2 — CID 59658687

About (4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-8-[[(1R)-1-cyclohexyl-2-(2-methylpropylamino)-2-oxoethyl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate

(4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-8-[[(1R)-1-cyclohexyl-2-(2-methylpropylamino)-2-oxoethyl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate (PubChem CID 59658687) has the molecular formula C32H55N5O8S2 and a molecular weight of 701.95 g/mol. Its IUPAC name is (4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-8-[[(1R)-1-cyclohexyl-2-(2-methylpropylamino)-2-oxoethyl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: (4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-8-[[(1R)-1-cyclohexyl-2-(2-methylpropylamino)-2-oxoethyl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 59658687
• Molecular Formula: C32H55N5O8S2
• Molecular Weight: 701.95 g/mol
• Exact Mass: 701.35
• IUPAC Name: (4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-8-[[(1R)-1-cyclohexyl-2-(2-methylpropylamino)-2-oxoethyl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate
• SMILES: Cc1csc(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)C2CCCCC2)n1
• InChI: InChI=1S/C32H55N5O8S2/c1-19(2)13-24(35-30(40)25(18-47(7,43)44)36-32(42)45-16-27-34-22(6)17-46-27)26(38)14-21(5)29(39)37-28(23-11-9-8-10-12-23)31(41)33-15-20(3)4/h17,19-21,23-26,28,38H,8-16,18H2,1-7H3,(H,33,41)(H,35,40)(H,36,42)(H,37,39)/t21-,24-,25+,26+,28-/m1/s1
• InChIKey: HSQGVWZIABMRTO-SGSDQELISA-N
• XLogP: 2.85
• TPSA: 192.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.95
LogP ≤ 5	2.85
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)-8-[[(1R)-1-cyclohexyl-2-(2-methylpropylamino)-2-oxoethyl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of (4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-8-[[(1R)-1-cyclohexyl-2-(2-methylpropylamino)-2-oxoethyl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate (CID 59658687) is (4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-8-[[(1R)-1-cyclohexyl-2-(2-methylpropylamino)-2-oxoethyl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for (4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-8-[[(1R)-1-cyclohexyl-2-(2-methylpropylamino)-2-oxoethyl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate is Cc1csc(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)C2CCCCC2)n1.

What is the InChIKey of (4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-8-[[(1R)-1-cyclohexyl-2-(2-methylpropylamino)-2-oxoethyl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate?

The InChIKey is HSQGVWZIABMRTO-SGSDQELISA-N. The full InChI is InChI=1S/C32H55N5O8S2/c1-19(2)13-24(35-30(40)25(18-47(7,43)44)36-32(42)45-16-27-34-22(6)17-46-27)26(38)14-21(5)29(39)37-28(23-11-9-8-10-12-23)31(41)33-15-20(3)4/h17,19-21,23-26,28,38H,8-16,18H2,1-7H3,(H,33,41)(H,35,40)(H,36,42)(H,37,39)/t21-,24-,25+,26+,28-/m1/s1.

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

(4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-8-[[(1R)-1-cyclohexyl-2-(2-methylpropylamino)-2-oxoethyl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate has a molecular weight of 701.95 g/mol, XLogP of 2.85, 18 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)-8-[[(1R)-1-cyclohexyl-2-(2-methylpropylamino)-2-oxoethyl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59658687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).