N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(4-hydroxyoxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide

C21H30N4O5 — CID 44576674

IUPACN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(4-hydroxyoxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)n1c(=O)n(CCC2(O)CCOCC2)c2ccccc21)C(N)=O
InChIInChI=1S/C21H30N4O5/c1-20(2,3)16(17(22)26)23-18(27)25-15-7-5-4-6-14(15)24(19(25)28)11-8-21(29)9-12-30-13-10-21/h4-7,16,29H,8-13H2,1-3H3,(H2,22,26)(H,23,27)/t16-/m1/s1
InChIKeyHTUSIRLLEGBZGH-MRXNPFEDSA-N
MW418.49 g/mol
LogP1.19
Rot. Bonds5

About N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(4-hydroxyoxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide

N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(4-hydroxyoxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide (PubChem CID 44576674) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(4-hydroxyoxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(4-hydroxyoxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide
PubChem CID44576674
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC NameN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(4-hydroxyoxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)n1c(=O)n(CCC2(O)CCOCC2)c2ccccc21)C(N)=O
InChIInChI=1S/C21H30N4O5/c1-20(2,3)16(17(22)26)23-18(27)25-15-7-5-4-6-14(15)24(19(25)28)11-8-21(29)9-12-30-13-10-21/h4-7,16,29H,8-13H2,1-3H3,(H2,22,26)(H,23,27)/t16-/m1/s1
InChIKeyHTUSIRLLEGBZGH-MRXNPFEDSA-N
XLogP1.19
TPSA128.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(4-hydroxyoxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(4-hydroxyoxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide (CID 44576674) is N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(4-hydroxyoxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(4-hydroxyoxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(4-hydroxyoxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide is CC(C)(C)[C@H](NC(=O)n1c(=O)n(CCC2(O)CCOCC2)c2ccccc21)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(4-hydroxyoxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide?
The InChIKey is HTUSIRLLEGBZGH-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-20(2,3)16(17(22)26)23-18(27)25-15-7-5-4-6-14(15)24(19(25)28)11-8-21(29)9-12-30-13-10-21/h4-7,16,29H,8-13H2,1-3H3,(H2,22,26)(H,23,27)/t16-/m1/s1.
What are the key properties of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(4-hydroxyoxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide?
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(4-hydroxyoxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide has a molecular weight of 418.49 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(4-hydroxyoxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide is sourced from PubChem (CID 44576674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).