benzyl (2R)-2-[[(2R,4S,5R)-5-[[(2R)-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxycarbonylamino]-3-methylsulfanylpropanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoate

C33H50N4O8S — CID 59658681

IUPACbenzyl (2R)-2-[[(2R,4S,5R)-5-[[(2R)-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxycarbonylamino]-3-methylsulfanylpropanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoate
SMILESCSC[C@H](NC(=O)OCc1nc(C)oc1C)C(=O)N[C@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C33H50N4O8S/c1-19(2)14-25(35-31(40)27(18-46-8)36-33(42)44-17-26-22(6)45-23(7)34-26)28(38)15-21(5)30(39)37-29(20(3)4)32(41)43-16-24-12-10-9-11-13-24/h9-13,19-21,25,27-29,38H,14-18H2,1-8H3,(H,35,40)(H,36,42)(H,37,39)/t21-,25-,27+,28+,29-/m1/s1
InChIKeyJRFVKEITYMDISJ-WGKCERKKSA-N
MW662.85 g/mol
LogP4.05
Rot. Bonds18

About benzyl (2R)-2-[[(2R,4S,5R)-5-[[(2R)-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxycarbonylamino]-3-methylsulfanylpropanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoate

benzyl (2R)-2-[[(2R,4S,5R)-5-[[(2R)-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxycarbonylamino]-3-methylsulfanylpropanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoate (PubChem CID 59658681) has the molecular formula C33H50N4O8S and a molecular weight of 662.85 g/mol. Its IUPAC name is benzyl (2R)-2-[[(2R,4S,5R)-5-[[(2R)-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxycarbonylamino]-3-methylsulfanylpropanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[(2R,4S,5R)-5-[[(2R)-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxycarbonylamino]-3-methylsulfanylpropanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoate
PubChem CID59658681
Molecular FormulaC33H50N4O8S
Molecular Weight662.85 g/mol
Exact Mass662.33
IUPAC Namebenzyl (2R)-2-[[(2R,4S,5R)-5-[[(2R)-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxycarbonylamino]-3-methylsulfanylpropanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoate
SMILESCSC[C@H](NC(=O)OCc1nc(C)oc1C)C(=O)N[C@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C33H50N4O8S/c1-19(2)14-25(35-31(40)27(18-46-8)36-33(42)44-17-26-22(6)45-23(7)34-26)28(38)15-21(5)30(39)37-29(20(3)4)32(41)43-16-24-12-10-9-11-13-24/h9-13,19-21,25,27-29,38H,14-18H2,1-8H3,(H,35,40)(H,36,42)(H,37,39)/t21-,25-,27+,28+,29-/m1/s1
InChIKeyJRFVKEITYMDISJ-WGKCERKKSA-N
XLogP4.05
TPSA169.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.85
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze benzyl (2R)-2-[[(2R,4S,5R)-5-[[(2R)-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxycarbonylamino]-3-methylsulfanylpropanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(2R,3S,5R)-3-hydroxy-5-methyl-6-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
CID 59658809
furan-2-ylmethyl N-[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 58730312
methyl (2S)-2-[[2-[[4-hydroxy-2-methyl-6-phenyl-5-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 21146691
(1-methylpyrazol-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-methylsulfanyl-1-oxopropan-2-yl]carbamate
CID 59658805
(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
benzyl (2S)-2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
CID 10816867
benzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate
CID 7409355
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;bis(pyridin-4-ylmethyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate)
CID 159421137
benzyl 3-methyl-2-[[4-methyl-2-(propanoylamino)pentanoyl]amino]butanoate
CID 175097056
benzyl N-[(2S)-1-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 143504523
tert-butyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate;ethane
CID 142241106
benzyl N-[(2S)-1-[[5-(furan-2-ylmethylsulfanyl)-2-hydroxy-1-methylsulfanylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 70059051

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[(2R,4S,5R)-5-[[(2R)-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxycarbonylamino]-3-methylsulfanylpropanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoate?
The IUPAC name of benzyl (2R)-2-[[(2R,4S,5R)-5-[[(2R)-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxycarbonylamino]-3-methylsulfanylpropanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoate (CID 59658681) is benzyl (2R)-2-[[(2R,4S,5R)-5-[[(2R)-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxycarbonylamino]-3-methylsulfanylpropanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for benzyl (2R)-2-[[(2R,4S,5R)-5-[[(2R)-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxycarbonylamino]-3-methylsulfanylpropanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoate?
The canonical SMILES for benzyl (2R)-2-[[(2R,4S,5R)-5-[[(2R)-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxycarbonylamino]-3-methylsulfanylpropanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoate is CSC[C@H](NC(=O)OCc1nc(C)oc1C)C(=O)N[C@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl (2R)-2-[[(2R,4S,5R)-5-[[(2R)-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxycarbonylamino]-3-methylsulfanylpropanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoate?
The InChIKey is JRFVKEITYMDISJ-WGKCERKKSA-N. The full InChI is InChI=1S/C33H50N4O8S/c1-19(2)14-25(35-31(40)27(18-46-8)36-33(42)44-17-26-22(6)45-23(7)34-26)28(38)15-21(5)30(39)37-29(20(3)4)32(41)43-16-24-12-10-9-11-13-24/h9-13,19-21,25,27-29,38H,14-18H2,1-8H3,(H,35,40)(H,36,42)(H,37,39)/t21-,25-,27+,28+,29-/m1/s1.
What are the key properties of benzyl (2R)-2-[[(2R,4S,5R)-5-[[(2R)-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxycarbonylamino]-3-methylsulfanylpropanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoate?
benzyl (2R)-2-[[(2R,4S,5R)-5-[[(2R)-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxycarbonylamino]-3-methylsulfanylpropanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoate has a molecular weight of 662.85 g/mol, XLogP of 4.05, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[(2R,4S,5R)-5-[[(2R)-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxycarbonylamino]-3-methylsulfanylpropanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 59658681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).