methyl 2-[(2S)-1-[[(2S)-2-amino-3-methylbutanoyl]-[(2S)-1-[5-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-2-yl]acetate

C30H41N5O8 — CID 90737864

IUPACmethyl 2-[(2S)-1-[[(2S)-2-amino-3-methylbutanoyl]-[(2S)-1-[5-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CCCN1C(=O)N(C(=O)[C@@H](N)C(C)C)[C@H](C(=O)c1nnc(C(C)(C)c2ccc3c(c2)OCO3)o1)C(C)C
InChIInChI=1S/C30H41N5O8/c1-16(2)23(31)27(38)35(29(39)34-12-8-9-19(34)14-22(36)40-7)24(17(3)4)25(37)26-32-33-28(43-26)30(5,6)18-10-11-20-21(13-18)42-15-41-20/h10-11,13,16-17,19,23-24H,8-9,12,14-15,31H2,1-7H3/t19-,23-,24-/m0/s1
InChIKeyRSSBBDMZBZGRSP-IGKWTDBASA-N
MW599.69 g/mol
LogP3.29
Rot. Bonds10

About methyl 2-[(2S)-1-[[(2S)-2-amino-3-methylbutanoyl]-[(2S)-1-[5-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-2-yl]acetate

methyl 2-[(2S)-1-[[(2S)-2-amino-3-methylbutanoyl]-[(2S)-1-[5-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-2-yl]acetate (PubChem CID 90737864) has the molecular formula C30H41N5O8 and a molecular weight of 599.69 g/mol. Its IUPAC name is methyl 2-[(2S)-1-[[(2S)-2-amino-3-methylbutanoyl]-[(2S)-1-[5-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-[[(2S)-2-amino-3-methylbutanoyl]-[(2S)-1-[5-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-2-yl]acetate
PubChem CID90737864
Molecular FormulaC30H41N5O8
Molecular Weight599.69 g/mol
Exact Mass599.30
IUPAC Namemethyl 2-[(2S)-1-[[(2S)-2-amino-3-methylbutanoyl]-[(2S)-1-[5-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CCCN1C(=O)N(C(=O)[C@@H](N)C(C)C)[C@H](C(=O)c1nnc(C(C)(C)c2ccc3c(c2)OCO3)o1)C(C)C
InChIInChI=1S/C30H41N5O8/c1-16(2)23(31)27(38)35(29(39)34-12-8-9-19(34)14-22(36)40-7)24(17(3)4)25(37)26-32-33-28(43-26)30(5,6)18-10-11-20-21(13-18)42-15-41-20/h10-11,13,16-17,19,23-24H,8-9,12,14-15,31H2,1-7H3/t19-,23-,24-/m0/s1
InChIKeyRSSBBDMZBZGRSP-IGKWTDBASA-N
XLogP3.29
TPSA167.39 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.69
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[(2S)-1-[[(2S)-2-amino-3-methylbutanoyl]-[(2S)-1-[5-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-2-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-[[(2S)-2-amino-3-methylbutanoyl]-[(2S)-1-[5-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-1-[[(2S)-2-amino-3-methylbutanoyl]-[(2S)-1-[5-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-2-yl]acetate (CID 90737864) is methyl 2-[(2S)-1-[[(2S)-2-amino-3-methylbutanoyl]-[(2S)-1-[5-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-1-[[(2S)-2-amino-3-methylbutanoyl]-[(2S)-1-[5-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-1-[[(2S)-2-amino-3-methylbutanoyl]-[(2S)-1-[5-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-2-yl]acetate is COC(=O)C[C@@H]1CCCN1C(=O)N(C(=O)[C@@H](N)C(C)C)[C@H](C(=O)c1nnc(C(C)(C)c2ccc3c(c2)OCO3)o1)C(C)C.
What is the InChIKey of methyl 2-[(2S)-1-[[(2S)-2-amino-3-methylbutanoyl]-[(2S)-1-[5-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-2-yl]acetate?
The InChIKey is RSSBBDMZBZGRSP-IGKWTDBASA-N. The full InChI is InChI=1S/C30H41N5O8/c1-16(2)23(31)27(38)35(29(39)34-12-8-9-19(34)14-22(36)40-7)24(17(3)4)25(37)26-32-33-28(43-26)30(5,6)18-10-11-20-21(13-18)42-15-41-20/h10-11,13,16-17,19,23-24H,8-9,12,14-15,31H2,1-7H3/t19-,23-,24-/m0/s1.
What are the key properties of methyl 2-[(2S)-1-[[(2S)-2-amino-3-methylbutanoyl]-[(2S)-1-[5-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-2-yl]acetate?
methyl 2-[(2S)-1-[[(2S)-2-amino-3-methylbutanoyl]-[(2S)-1-[5-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-2-yl]acetate has a molecular weight of 599.69 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-[[(2S)-2-amino-3-methylbutanoyl]-[(2S)-1-[5-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-2-yl]acetate is sourced from PubChem (CID 90737864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).