[6-[(4S)-1-(2-amino-2-oxoethyl)-4-(phenylmethoxycarbonylamino)pyrrolidin-3-yl]oxy-2,2-dimethyl-3H-1-benzofuran-5-yl]-hydroxyazanium

C24H31N4O6+ — CID 142501471

IUPAC[6-[(4S)-1-(2-amino-2-oxoethyl)-4-(phenylmethoxycarbonylamino)pyrrolidin-3-yl]oxy-2,2-dimethyl-3H-1-benzofuran-5-yl]-hydroxyazanium
SMILESCC1(C)Cc2cc([NH2+]O)c(OC3CN(CC(N)=O)C[C@@H]3NC(=O)OCc3ccccc3)cc2O1
InChIInChI=1S/C24H30N4O6/c1-24(2)10-16-8-17(27-31)20(9-19(16)34-24)33-21-12-28(13-22(25)29)11-18(21)26-23(30)32-14-15-6-4-3-5-7-15/h3-9,18,21,27,31H,10-14H2,1-2H3,(H2,25,29)(H,26,30)/p+1/t18-,21?/m0/s1
InChIKeyYQWPYMSDJLSCOY-YMXDCFFPSA-O
MW471.53 g/mol
LogP0.83
Rot. Bonds8

About [6-[(4S)-1-(2-amino-2-oxoethyl)-4-(phenylmethoxycarbonylamino)pyrrolidin-3-yl]oxy-2,2-dimethyl-3H-1-benzofuran-5-yl]-hydroxyazanium

[6-[(4S)-1-(2-amino-2-oxoethyl)-4-(phenylmethoxycarbonylamino)pyrrolidin-3-yl]oxy-2,2-dimethyl-3H-1-benzofuran-5-yl]-hydroxyazanium (PubChem CID 142501471) has the molecular formula C24H31N4O6+ and a molecular weight of 471.53 g/mol. Its IUPAC name is [6-[(4S)-1-(2-amino-2-oxoethyl)-4-(phenylmethoxycarbonylamino)pyrrolidin-3-yl]oxy-2,2-dimethyl-3H-1-benzofuran-5-yl]-hydroxyazanium.

Molecular Properties

Compound Name[6-[(4S)-1-(2-amino-2-oxoethyl)-4-(phenylmethoxycarbonylamino)pyrrolidin-3-yl]oxy-2,2-dimethyl-3H-1-benzofuran-5-yl]-hydroxyazanium
PubChem CID142501471
Molecular FormulaC24H31N4O6+
Molecular Weight471.53 g/mol
Exact Mass471.22
IUPAC Name[6-[(4S)-1-(2-amino-2-oxoethyl)-4-(phenylmethoxycarbonylamino)pyrrolidin-3-yl]oxy-2,2-dimethyl-3H-1-benzofuran-5-yl]-hydroxyazanium
SMILESCC1(C)Cc2cc([NH2+]O)c(OC3CN(CC(N)=O)C[C@@H]3NC(=O)OCc3ccccc3)cc2O1
InChIInChI=1S/C24H30N4O6/c1-24(2)10-16-8-17(27-31)20(9-19(16)34-24)33-21-12-28(13-22(25)29)11-18(21)26-23(30)32-14-15-6-4-3-5-7-15/h3-9,18,21,27,31H,10-14H2,1-2H3,(H2,25,29)(H,26,30)/p+1/t18-,21?/m0/s1
InChIKeyYQWPYMSDJLSCOY-YMXDCFFPSA-O
XLogP0.83
TPSA139.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [6-[(4S)-1-(2-amino-2-oxoethyl)-4-(phenylmethoxycarbonylamino)pyrrolidin-3-yl]oxy-2,2-dimethyl-3H-1-benzofuran-5-yl]-hydroxyazanium with MolForge

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Related Compounds

benzyl N-[(3R,4R)-1-(2-amino-2-oxoethyl)-4-[[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]oxy]pyrrolidin-3-yl]carbamate
CID 146536404
benzyl N-[2-(dimethylamino)cyclopentyl]carbamate
CID 23349723
benzyl N-(1-carbamoyl-3-methoxypiperidin-4-yl)carbamate
CID 140558127
benzyl N-[(1S)-2-(methoxymethyl)cyclohexyl]carbamate
CID 174499936
benzyl N-[(2S)-2-ethenylcyclohexyl]carbamate
CID 144785907
benzyl N-[(2S,3S)-3-phenylmethoxyoxan-2-yl]carbamate
CID 102510511
benzyl N-(2-carbamoylcyclohexyl)carbamate
CID 72740883
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamate
CID 11425456
benzyl N-(2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-6-yl)carbamate
CID 165145770
benzyl N-[(2S)-2-formylcyclohexyl]carbamate
CID 89323392
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067

Frequently Asked Questions

What is the IUPAC name of [6-[(4S)-1-(2-amino-2-oxoethyl)-4-(phenylmethoxycarbonylamino)pyrrolidin-3-yl]oxy-2,2-dimethyl-3H-1-benzofuran-5-yl]-hydroxyazanium?
The IUPAC name of [6-[(4S)-1-(2-amino-2-oxoethyl)-4-(phenylmethoxycarbonylamino)pyrrolidin-3-yl]oxy-2,2-dimethyl-3H-1-benzofuran-5-yl]-hydroxyazanium (CID 142501471) is [6-[(4S)-1-(2-amino-2-oxoethyl)-4-(phenylmethoxycarbonylamino)pyrrolidin-3-yl]oxy-2,2-dimethyl-3H-1-benzofuran-5-yl]-hydroxyazanium.
What is the SMILES notation for [6-[(4S)-1-(2-amino-2-oxoethyl)-4-(phenylmethoxycarbonylamino)pyrrolidin-3-yl]oxy-2,2-dimethyl-3H-1-benzofuran-5-yl]-hydroxyazanium?
The canonical SMILES for [6-[(4S)-1-(2-amino-2-oxoethyl)-4-(phenylmethoxycarbonylamino)pyrrolidin-3-yl]oxy-2,2-dimethyl-3H-1-benzofuran-5-yl]-hydroxyazanium is CC1(C)Cc2cc([NH2+]O)c(OC3CN(CC(N)=O)C[C@@H]3NC(=O)OCc3ccccc3)cc2O1.
What is the InChIKey of [6-[(4S)-1-(2-amino-2-oxoethyl)-4-(phenylmethoxycarbonylamino)pyrrolidin-3-yl]oxy-2,2-dimethyl-3H-1-benzofuran-5-yl]-hydroxyazanium?
The InChIKey is YQWPYMSDJLSCOY-YMXDCFFPSA-O. The full InChI is InChI=1S/C24H30N4O6/c1-24(2)10-16-8-17(27-31)20(9-19(16)34-24)33-21-12-28(13-22(25)29)11-18(21)26-23(30)32-14-15-6-4-3-5-7-15/h3-9,18,21,27,31H,10-14H2,1-2H3,(H2,25,29)(H,26,30)/p+1/t18-,21?/m0/s1.
What are the key properties of [6-[(4S)-1-(2-amino-2-oxoethyl)-4-(phenylmethoxycarbonylamino)pyrrolidin-3-yl]oxy-2,2-dimethyl-3H-1-benzofuran-5-yl]-hydroxyazanium?
[6-[(4S)-1-(2-amino-2-oxoethyl)-4-(phenylmethoxycarbonylamino)pyrrolidin-3-yl]oxy-2,2-dimethyl-3H-1-benzofuran-5-yl]-hydroxyazanium has a molecular weight of 471.53 g/mol, XLogP of 0.83, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4S)-1-(2-amino-2-oxoethyl)-4-(phenylmethoxycarbonylamino)pyrrolidin-3-yl]oxy-2,2-dimethyl-3H-1-benzofuran-5-yl]-hydroxyazanium is sourced from PubChem (CID 142501471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).