(5-methyl-1,2,4-oxadiazol-3-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

C28H50N6O9S — CID 59658710

IUPAC(5-methyl-1,2,4-oxadiazol-3-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
SMILESCc1nc(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)no1
InChIInChI=1S/C28H50N6O9S/c1-15(2)10-20(22(35)11-18(7)25(36)33-24(17(5)6)27(38)29-12-16(3)4)31-26(37)21(14-44(9,40)41)32-28(39)42-13-23-30-19(8)43-34-23/h15-18,20-22,24,35H,10-14H2,1-9H3,(H,29,38)(H,31,37)(H,32,39)(H,33,36)/t18-,20-,21+,22+,24-/m1/s1
InChIKeyGOUIDNYVZBLGIW-VILWBRSESA-N
MW646.81 g/mol
LogP0.85
Rot. Bonds18

About (5-methyl-1,2,4-oxadiazol-3-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

(5-methyl-1,2,4-oxadiazol-3-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 59658710) has the molecular formula C28H50N6O9S and a molecular weight of 646.81 g/mol. Its IUPAC name is (5-methyl-1,2,4-oxadiazol-3-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(5-methyl-1,2,4-oxadiazol-3-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 CID59658710
Molecular FormulaC28H50N6O9S
Molecular Weight646.81 g/mol
Exact Mass646.34
IUPAC Name(5-methyl-1,2,4-oxadiazol-3-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
SMILESCc1nc(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)no1
InChIInChI=1S/C28H50N6O9S/c1-15(2)10-20(22(35)11-18(7)25(36)33-24(17(5)6)27(38)29-12-16(3)4)31-26(37)21(14-44(9,40)41)32-28(39)42-13-23-30-19(8)43-34-23/h15-18,20-22,24,35H,10-14H2,1-9H3,(H,29,38)(H,31,37)(H,32,39)(H,33,36)/t18-,20-,21+,22+,24-/m1/s1
InChIKeyGOUIDNYVZBLGIW-VILWBRSESA-N
XLogP0.85
TPSA218.92 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.81
LogP ≤ 50.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (5-methyl-1,2,4-oxadiazol-3-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2,4-oxadiazol-3-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 (5-methyl-1,2,4-oxadiazol-3-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 59658710) is (5-methyl-1,2,4-oxadiazol-3-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 (5-methyl-1,2,4-oxadiazol-3-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 (5-methyl-1,2,4-oxadiazol-3-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)no1.
What is the InChIKey of (5-methyl-1,2,4-oxadiazol-3-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 GOUIDNYVZBLGIW-VILWBRSESA-N. The full InChI is InChI=1S/C28H50N6O9S/c1-15(2)10-20(22(35)11-18(7)25(36)33-24(17(5)6)27(38)29-12-16(3)4)31-26(37)21(14-44(9,40)41)32-28(39)42-13-23-30-19(8)43-34-23/h15-18,20-22,24,35H,10-14H2,1-9H3,(H,29,38)(H,31,37)(H,32,39)(H,33,36)/t18-,20-,21+,22+,24-/m1/s1.
What are the key properties of (5-methyl-1,2,4-oxadiazol-3-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?
(5-methyl-1,2,4-oxadiazol-3-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 646.81 g/mol, XLogP of 0.85, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2,4-oxadiazol-3-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 59658710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).