(2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[2-hydroxy-2-methyl-4-(methylamino)butoxy]-3-methylpentanamide

C29H38N4O5 — CID 171841103

IUPAC(2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[2-hydroxy-2-methyl-4-(methylamino)butoxy]-3-methylpentanamide
SMILESCCC(C)[C@H](OCC(C)(O)CCNC)C(=O)N[C@H](C#N)Cc1ccc(-c2ccc3oc(=O)n(C)c3c2)cc1
InChIInChI=1S/C29H38N4O5/c1-6-19(2)26(37-18-29(3,36)13-14-31-4)27(34)32-23(17-30)15-20-7-9-21(10-8-20)22-11-12-25-24(16-22)33(5)28(35)38-25/h7-12,16,19,23,26,31,36H,6,13-15,18H2,1-5H3,(H,32,34)/t19?,23-,26-,29?/m0/s1
InChIKeyOLDTYATZDVBKCD-PQRIPRAISA-N
MW522.65 g/mol
LogP3.14
Rot. Bonds13

About (2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[2-hydroxy-2-methyl-4-(methylamino)butoxy]-3-methylpentanamide

(2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[2-hydroxy-2-methyl-4-(methylamino)butoxy]-3-methylpentanamide (PubChem CID 171841103) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[2-hydroxy-2-methyl-4-(methylamino)butoxy]-3-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[2-hydroxy-2-methyl-4-(methylamino)butoxy]-3-methylpentanamide
PubChem CID171841103
Molecular FormulaC29H38N4O5
Molecular Weight522.65 g/mol
Exact Mass522.28
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[2-hydroxy-2-methyl-4-(methylamino)butoxy]-3-methylpentanamide
SMILESCCC(C)[C@H](OCC(C)(O)CCNC)C(=O)N[C@H](C#N)Cc1ccc(-c2ccc3oc(=O)n(C)c3c2)cc1
InChIInChI=1S/C29H38N4O5/c1-6-19(2)26(37-18-29(3,36)13-14-31-4)27(34)32-23(17-30)15-20-7-9-21(10-8-20)22-11-12-25-24(16-22)33(5)28(35)38-25/h7-12,16,19,23,26,31,36H,6,13-15,18H2,1-5H3,(H,32,34)/t19?,23-,26-,29?/m0/s1
InChIKeyOLDTYATZDVBKCD-PQRIPRAISA-N
XLogP3.14
TPSA129.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[2-hydroxy-2-methyl-4-(methylamino)butoxy]-3-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[2-hydroxy-2-methyl-4-(methylamino)butoxy]-3-methylpentanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[2-hydroxy-2-methyl-4-(methylamino)butoxy]-3-methylpentanamide (CID 171841103) is (2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[2-hydroxy-2-methyl-4-(methylamino)butoxy]-3-methylpentanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[2-hydroxy-2-methyl-4-(methylamino)butoxy]-3-methylpentanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[2-hydroxy-2-methyl-4-(methylamino)butoxy]-3-methylpentanamide is CCC(C)[C@H](OCC(C)(O)CCNC)C(=O)N[C@H](C#N)Cc1ccc(-c2ccc3oc(=O)n(C)c3c2)cc1.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[2-hydroxy-2-methyl-4-(methylamino)butoxy]-3-methylpentanamide?
The InChIKey is OLDTYATZDVBKCD-PQRIPRAISA-N. The full InChI is InChI=1S/C29H38N4O5/c1-6-19(2)26(37-18-29(3,36)13-14-31-4)27(34)32-23(17-30)15-20-7-9-21(10-8-20)22-11-12-25-24(16-22)33(5)28(35)38-25/h7-12,16,19,23,26,31,36H,6,13-15,18H2,1-5H3,(H,32,34)/t19?,23-,26-,29?/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[2-hydroxy-2-methyl-4-(methylamino)butoxy]-3-methylpentanamide?
(2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[2-hydroxy-2-methyl-4-(methylamino)butoxy]-3-methylpentanamide has a molecular weight of 522.65 g/mol, XLogP of 3.14, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-[2-hydroxy-2-methyl-4-(methylamino)butoxy]-3-methylpentanamide is sourced from PubChem (CID 171841103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).