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

C29H51N5O9S — CID 59658798

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

(2-methyl-1,3-oxazol-4-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate (PubChem CID 59658798) has the molecular formula C29H51N5O9S and a molecular weight of 645.82 g/mol. Its IUPAC name is (2-methyl-1,3-oxazol-4-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: (2-methyl-1,3-oxazol-4-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 59658798
• Molecular Formula: C29H51N5O9S
• Molecular Weight: 645.82 g/mol
• Exact Mass: 645.34
• IUPAC Name: (2-methyl-1,3-oxazol-4-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate
• SMILES: Cc1nc(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)C(C)C)co1
• InChI: InChI=1S/C29H51N5O9S/c1-16(2)10-22(24(35)11-19(7)26(36)34-25(18(5)6)28(38)30-12-17(3)4)32-27(37)23(15-44(9,40)41)33-29(39)43-14-21-13-42-20(8)31-21/h13,16-19,22-25,35H,10-12,14-15H2,1-9H3,(H,30,38)(H,32,37)(H,33,39)(H,34,36)/t19-,22-,23+,24+,25-/m1/s1
• InChIKey: NXUZWLGRKJKTMA-UTHIKGHZSA-N
• XLogP: 1.45
• TPSA: 206.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.82
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-oxazol-4-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of (2-methyl-1,3-oxazol-4-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate (CID 59658798) is (2-methyl-1,3-oxazol-4-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for (2-methyl-1,3-oxazol-4-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate is Cc1nc(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)C(C)C)co1.

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

The InChIKey is NXUZWLGRKJKTMA-UTHIKGHZSA-N. The full InChI is InChI=1S/C29H51N5O9S/c1-16(2)10-22(24(35)11-19(7)26(36)34-25(18(5)6)28(38)30-12-17(3)4)32-27(37)23(15-44(9,40)41)33-29(39)43-14-21-13-42-20(8)31-21/h13,16-19,22-25,35H,10-12,14-15H2,1-9H3,(H,30,38)(H,32,37)(H,33,39)(H,34,36)/t19-,22-,23+,24+,25-/m1/s1.

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

(2-methyl-1,3-oxazol-4-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate has a molecular weight of 645.82 g/mol, XLogP of 1.45, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-1,3-oxazol-4-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59658798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).