[(3S)-oxolan-3-yl] N-[(2S)-3-[[(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]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]-3-oxopropyl]carbamate

C33H56N6O9S — CID 59166661

About [(3S)-oxolan-3-yl] N-[(2S)-3-[[(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]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]-3-oxopropyl]carbamate

[(3S)-oxolan-3-yl] N-[(2S)-3-[[(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]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]-3-oxopropyl]carbamate (PubChem CID 59166661) has the molecular formula C33H56N6O9S and a molecular weight of 712.91 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[(2S)-3-[[(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]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: [(3S)-oxolan-3-yl] N-[(2S)-3-[[(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]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]-3-oxopropyl]carbamate
• PubChem CID: 59166661
• Molecular Formula: C33H56N6O9S
• Molecular Weight: 712.91 g/mol
• Exact Mass: 712.38
• IUPAC Name: [(3S)-oxolan-3-yl] N-[(2S)-3-[[(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]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]-3-oxopropyl]carbamate
• SMILES: Cc1csc(COC(=O)N[C@@H](CNC(=O)O[C@H]2CCOC2)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/C33H56N6O9S/c1-18(2)11-24(26(40)12-21(7)29(41)39-28(20(5)6)31(43)34-13-19(3)4)37-30(42)25(14-35-32(44)48-23-9-10-46-15-23)38-33(45)47-16-27-36-22(8)17-49-27/h17-21,23-26,28,40H,9-16H2,1-8H3,(H,34,43)(H,35,44)(H,37,42)(H,38,45)(H,39,41)/t21-,23+,24+,25+,26+,28+/m1/s1
• InChIKey: VIKBUWPDTKQKNZ-QEWATJGHSA-N
• XLogP: 2.39
• TPSA: 206.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.91
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of [(3S)-oxolan-3-yl] N-[(2S)-3-[[(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]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]-3-oxopropyl]carbamate (CID 59166661) is [(3S)-oxolan-3-yl] N-[(2S)-3-[[(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]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]-3-oxopropyl]carbamate.

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

The canonical SMILES for [(3S)-oxolan-3-yl] N-[(2S)-3-[[(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]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]-3-oxopropyl]carbamate is Cc1csc(COC(=O)N[C@@H](CNC(=O)O[C@H]2CCOC2)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 [(3S)-oxolan-3-yl] N-[(2S)-3-[[(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]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]-3-oxopropyl]carbamate?

The InChIKey is VIKBUWPDTKQKNZ-QEWATJGHSA-N. The full InChI is InChI=1S/C33H56N6O9S/c1-18(2)11-24(26(40)12-21(7)29(41)39-28(20(5)6)31(43)34-13-19(3)4)37-30(42)25(14-35-32(44)48-23-9-10-46-15-23)38-33(45)47-16-27-36-22(8)17-49-27/h17-21,23-26,28,40H,9-16H2,1-8H3,(H,34,43)(H,35,44)(H,37,42)(H,38,45)(H,39,41)/t21-,23+,24+,25+,26+,28+/m1/s1.

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

[(3S)-oxolan-3-yl] N-[(2S)-3-[[(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]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]-3-oxopropyl]carbamate has a molecular weight of 712.91 g/mol, XLogP of 2.39, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-oxolan-3-yl] N-[(2S)-3-[[(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]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 59166661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).