[1-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid

C31H47N2O9P — CID 91206647

IUPAC[1-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid
SMILESCCOP(=O)(O)C(C)(OC(=O)C(C)(C)C)C1(C(=O)N[C@H]2CCc3ccccc3N(CC(=O)OC(C)(C)C)C2=O)CCCC1
InChIInChI=1S/C31H47N2O9P/c1-9-40-43(38,39)30(8,42-27(37)28(2,3)4)31(18-12-13-19-31)26(36)32-22-17-16-21-14-10-11-15-23(21)33(25(22)35)20-24(34)41-29(5,6)7/h10-11,14-15,22H,9,12-13,16-20H2,1-8H3,(H,32,36)(H,38,39)/t22-,30?/m0/s1
InChIKeySXVZXFCAJYJWON-VUUJKMBOSA-N
MW622.70 g/mol
LogP4.88
Rot. Bonds9

About [1-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid

[1-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid (PubChem CID 91206647) has the molecular formula C31H47N2O9P and a molecular weight of 622.70 g/mol. Its IUPAC name is [1-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid.

Molecular Properties

Compound Name[1-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid
PubChem CID91206647
Molecular FormulaC31H47N2O9P
Molecular Weight622.70 g/mol
Exact Mass622.30
IUPAC Name[1-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid
SMILESCCOP(=O)(O)C(C)(OC(=O)C(C)(C)C)C1(C(=O)N[C@H]2CCc3ccccc3N(CC(=O)OC(C)(C)C)C2=O)CCCC1
InChIInChI=1S/C31H47N2O9P/c1-9-40-43(38,39)30(8,42-27(37)28(2,3)4)31(18-12-13-19-31)26(36)32-22-17-16-21-14-10-11-15-23(21)33(25(22)35)20-24(34)41-29(5,6)7/h10-11,14-15,22H,9,12-13,16-20H2,1-8H3,(H,32,36)(H,38,39)/t22-,30?/m0/s1
InChIKeySXVZXFCAJYJWON-VUUJKMBOSA-N
XLogP4.88
TPSA148.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.70
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [1-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid with MolForge

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Related Compounds

[2-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid
CID 86754460
2-[(3S)-3-[[1-(diethoxyphosphorylmethyl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 15859182
2-[(3S)-3-[[1-(3-methyl-1-phenyl-2-phosphonobutan-2-yl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 70058363
tert-butyl 2-[3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
CID 14590302
ethyl 4-(3-acetyloxypropylamino)-2-[[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate
CID 58935423
tert-butyl 2-[(3S)-3-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;1-[1-[[ethoxy(phenylmethoxy)phosphoryl]methyl]cyclopentyl]ethanone
CID 143079246
tert-butyl 2-(2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)acetate
CID 143520690
tert-butyl 2-(3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate;2,3-dihydroxybutanedioic acid
CID 14017565
tert-butyl N-[1-[[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclobutyl]carbamate
CID 46189899
2-[(3S)-3-[[1-(2-ethoxycarbonyl-4-phenylbutyl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 166603987
2-[[1-[[1-(2-methoxy-2-oxoethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxo-4-(4-oxopiperidin-1-yl)butanoic acid
CID 11398807
ethyl 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazonin-1-yl)acetate
CID 13338733

Frequently Asked Questions

What is the IUPAC name of [1-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid?
The IUPAC name of [1-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid (CID 91206647) is [1-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid.
What is the SMILES notation for [1-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid?
The canonical SMILES for [1-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid is CCOP(=O)(O)C(C)(OC(=O)C(C)(C)C)C1(C(=O)N[C@H]2CCc3ccccc3N(CC(=O)OC(C)(C)C)C2=O)CCCC1.
What is the InChIKey of [1-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid?
The InChIKey is SXVZXFCAJYJWON-VUUJKMBOSA-N. The full InChI is InChI=1S/C31H47N2O9P/c1-9-40-43(38,39)30(8,42-27(37)28(2,3)4)31(18-12-13-19-31)26(36)32-22-17-16-21-14-10-11-15-23(21)33(25(22)35)20-24(34)41-29(5,6)7/h10-11,14-15,22H,9,12-13,16-20H2,1-8H3,(H,32,36)(H,38,39)/t22-,30?/m0/s1.
What are the key properties of [1-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid?
[1-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid has a molecular weight of 622.70 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid is sourced from PubChem (CID 91206647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).