2-[(3S)-3-[[1-(diethoxyphosphorylmethyl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid

C23H33N2O7P — CID 15859182

IUPAC2-[(3S)-3-[[1-(diethoxyphosphorylmethyl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
SMILESCCOP(=O)(CC1(C(=O)N[C@H]2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1)OCC
InChIInChI=1S/C23H33N2O7P/c1-3-31-33(30,32-4-2)16-23(13-7-8-14-23)22(29)24-18-12-11-17-9-5-6-10-19(17)25(21(18)28)15-20(26)27/h5-6,9-10,18H,3-4,7-8,11-16H2,1-2H3,(H,24,29)(H,26,27)/t18-/m0/s1
InChIKeyBNJYTSVKVRTUBW-SFHVURJKSA-N
MW480.50 g/mol
LogP3.36
Rot. Bonds10

About 2-[(3S)-3-[[1-(diethoxyphosphorylmethyl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid

2-[(3S)-3-[[1-(diethoxyphosphorylmethyl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid (PubChem CID 15859182) has the molecular formula C23H33N2O7P and a molecular weight of 480.50 g/mol. Its IUPAC name is 2-[(3S)-3-[[1-(diethoxyphosphorylmethyl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[[1-(diethoxyphosphorylmethyl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
PubChem CID15859182
Molecular FormulaC23H33N2O7P
Molecular Weight480.50 g/mol
Exact Mass480.20
IUPAC Name2-[(3S)-3-[[1-(diethoxyphosphorylmethyl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
SMILESCCOP(=O)(CC1(C(=O)N[C@H]2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1)OCC
InChIInChI=1S/C23H33N2O7P/c1-3-31-33(30,32-4-2)16-23(13-7-8-14-23)22(29)24-18-12-11-17-9-5-6-10-19(17)25(21(18)28)15-20(26)27/h5-6,9-10,18H,3-4,7-8,11-16H2,1-2H3,(H,24,29)(H,26,27)/t18-/m0/s1
InChIKeyBNJYTSVKVRTUBW-SFHVURJKSA-N
XLogP3.36
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxo-4-(propan-2-ylamino)butanoic acid
CID 69209172
(2R)-2-[[1-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid
CID 6918344
2-[(3S)-3-[[1-[(2S)-2-ethoxycarbonyl-4-naphthalen-1-ylbutyl]cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 69351315
[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
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
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
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
[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-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-naphthalen-1-ylbutanoic acid
CID 11599323
2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-3-[3-(dimethylamino)propyl-methylamino]-4-oxobutanoic acid
CID 87760500
magnesium (2R)-2-[[1-[[(3S)-1-(carboxylatomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoate
CID 11237858

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[1-(diethoxyphosphorylmethyl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[[1-(diethoxyphosphorylmethyl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid (CID 15859182) is 2-[(3S)-3-[[1-(diethoxyphosphorylmethyl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[[1-(diethoxyphosphorylmethyl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[[1-(diethoxyphosphorylmethyl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid is CCOP(=O)(CC1(C(=O)N[C@H]2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1)OCC.
What is the InChIKey of 2-[(3S)-3-[[1-(diethoxyphosphorylmethyl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?
The InChIKey is BNJYTSVKVRTUBW-SFHVURJKSA-N. The full InChI is InChI=1S/C23H33N2O7P/c1-3-31-33(30,32-4-2)16-23(13-7-8-14-23)22(29)24-18-12-11-17-9-5-6-10-19(17)25(21(18)28)15-20(26)27/h5-6,9-10,18H,3-4,7-8,11-16H2,1-2H3,(H,24,29)(H,26,27)/t18-/m0/s1.
What are the key properties of 2-[(3S)-3-[[1-(diethoxyphosphorylmethyl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?
2-[(3S)-3-[[1-(diethoxyphosphorylmethyl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid has a molecular weight of 480.50 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[[1-(diethoxyphosphorylmethyl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid is sourced from PubChem (CID 15859182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).