(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-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate

C33H58N6O8S — CID 59166653

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-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 59166653) has the molecular formula C33H58N6O8S and a molecular weight of 698.93 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-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 59166653
• Molecular Formula: C33H58N6O8S
• Molecular Weight: 698.93 g/mol
• Exact Mass: 698.40
• 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-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate
• SMILES: Cc1csc(COC(=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)n1
• InChI: InChI=1S/C33H58N6O8S/c1-18(2)12-23(25(40)13-21(7)28(41)39-27(20(5)6)30(43)34-14-19(3)4)37-29(42)24(15-35-31(44)47-33(9,10)11)38-32(45)46-16-26-36-22(8)17-48-26/h17-21,23-25,27,40H,12-16H2,1-11H3,(H,34,43)(H,35,44)(H,37,42)(H,38,45)(H,39,41)/t21-,23+,24+,25+,27+/m1/s1
• InChIKey: XKJFIXIDMLUUNR-XTPWPRAMSA-N
• XLogP: 3.40
• TPSA: 197.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.93
LogP ≤ 5	3.40
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-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate (CID 59166653) 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-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate is Cc1csc(COC(=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)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-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate?

The InChIKey is XKJFIXIDMLUUNR-XTPWPRAMSA-N. The full InChI is InChI=1S/C33H58N6O8S/c1-18(2)12-23(25(40)13-21(7)28(41)39-27(20(5)6)30(43)34-14-19(3)4)37-29(42)24(15-35-31(44)47-33(9,10)11)38-32(45)46-16-26-36-22(8)17-48-26/h17-21,23-25,27,40H,12-16H2,1-11H3,(H,34,43)(H,35,44)(H,37,42)(H,38,45)(H,39,41)/t21-,23+,24+,25+,27+/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-[(2-methylpropan-2-yl)oxycarbonylamino]-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-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 698.93 g/mol, XLogP of 3.40, 18 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-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59166653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).