(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-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate

C30H52N6O8S — CID 59166654

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-(methoxycarbonylamino)-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-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate (PubChem CID 59166654) has the molecular formula C30H52N6O8S and a molecular weight of 656.85 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-(methoxycarbonylamino)-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-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate
• PubChem CID: 59166654
• Molecular Formula: C30H52N6O8S
• Molecular Weight: 656.85 g/mol
• Exact Mass: 656.36
• 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-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate
• SMILES: COC(=O)NC[C@H](NC(=O)OCc1nc(C)cs1)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
• InChI: InChI=1S/C30H52N6O8S/c1-16(2)10-21(23(37)11-19(7)26(38)36-25(18(5)6)28(40)31-12-17(3)4)34-27(39)22(13-32-29(41)43-9)35-30(42)44-14-24-33-20(8)15-45-24/h15-19,21-23,25,37H,10-14H2,1-9H3,(H,31,40)(H,32,41)(H,34,39)(H,35,42)(H,36,38)/t19-,21+,22+,23+,25+/m1/s1
• InChIKey: VZBBSJDRFBNLIS-MHYAVGLSSA-N
• XLogP: 2.23
• TPSA: 197.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.85
LogP ≤ 5	2.23
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-(methoxycarbonylamino)-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-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate (CID 59166654) 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-(methoxycarbonylamino)-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-(methoxycarbonylamino)-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-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate is COC(=O)NC[C@H](NC(=O)OCc1nc(C)cs1)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.

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-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate?

The InChIKey is VZBBSJDRFBNLIS-MHYAVGLSSA-N. The full InChI is InChI=1S/C30H52N6O8S/c1-16(2)10-21(23(37)11-19(7)26(38)36-25(18(5)6)28(40)31-12-17(3)4)34-27(39)22(13-32-29(41)43-9)35-30(42)44-14-24-33-20(8)15-45-24/h15-19,21-23,25,37H,10-14H2,1-9H3,(H,31,40)(H,32,41)(H,34,39)(H,35,42)(H,36,38)/t19-,21+,22+,23+,25+/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-(methoxycarbonylamino)-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-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate has a molecular weight of 656.85 g/mol, XLogP of 2.23, 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-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59166654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).