(4-methyl-1,3-thiazol-2-yl)methyl N-[1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate

C₂₉H₅₁N₅O₆S₂ — CID 163959553

About (4-methyl-1,3-thiazol-2-yl)methyl N-[1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate

(4-methyl-1,3-thiazol-2-yl)methyl N-[1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate (PubChem CID 163959553) has the molecular formula C₂₉H₅₁N₅O₆S₂ and a molecular weight of 629.89 g/mol. Its IUPAC name is (4-methyl-1,3-thiazol-2-yl)methyl N-[1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: (4-methyl-1,3-thiazol-2-yl)methyl N-[1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 163959553
• Molecular Formula: C₂₉H₅₁N₅O₆S₂
• Molecular Weight: 629.89 g/mol
• Exact Mass: 629.33
• IUPAC Name: (4-methyl-1,3-thiazol-2-yl)methyl N-[1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
• SMILES: CSCC(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](CC(C)C)C(=O)NC(C)C
• InChI: InChI=1S/C29H51N5O6S2/c1-16(2)10-21(24(35)12-19(7)26(36)33-22(11-17(3)4)27(37)30-18(5)6)32-28(38)23(15-41-9)34-29(39)40-13-25-31-20(8)14-42-25/h14,16-19,21-24,35H,10-13,15H2,1-9H3,(H,30,37)(H,32,38)(H,33,36)(H,34,39)/t19-,21-,22-,23?,24+/m1/s1
• InChIKey: SGHLBSSLUUAFTN-GTZMKNEESA-N
• XLogP: 3.38
• TPSA: 158.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.89
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,3-thiazol-2-yl)methyl N-[1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of (4-methyl-1,3-thiazol-2-yl)methyl N-[1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate (CID 163959553) is (4-methyl-1,3-thiazol-2-yl)methyl N-[1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for (4-methyl-1,3-thiazol-2-yl)methyl N-[1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for (4-methyl-1,3-thiazol-2-yl)methyl N-[1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate is CSCC(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](CC(C)C)C(=O)NC(C)C.

What is the InChIKey of (4-methyl-1,3-thiazol-2-yl)methyl N-[1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate?

The InChIKey is SGHLBSSLUUAFTN-GTZMKNEESA-N. The full InChI is InChI=1S/C29H51N5O6S2/c1-16(2)10-21(24(35)12-19(7)26(36)33-22(11-17(3)4)27(37)30-18(5)6)32-28(38)23(15-41-9)34-29(39)40-13-25-31-20(8)14-42-25/h14,16-19,21-24,35H,10-13,15H2,1-9H3,(H,30,37)(H,32,38)(H,33,36)(H,34,39)/t19-,21-,22-,23?,24+/m1/s1.

What are the key properties of (4-methyl-1,3-thiazol-2-yl)methyl N-[1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate?

(4-methyl-1,3-thiazol-2-yl)methyl N-[1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate has a molecular weight of 629.89 g/mol, XLogP of 3.38, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methyl-1,3-thiazol-2-yl)methyl N-[1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 163959553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163959553 — identifiers, structure, computed properties (public domain)

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