2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-naphthalen-1-ylbutanoic acid

C33H36N2O6 — CID 11599323

IUPAC2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-naphthalen-1-ylbutanoic acid
SMILESO=C(O)CN1C(=O)C(NC(=O)C2(CC(CCc3cccc4ccccc34)C(=O)O)CCCC2)CCc2ccccc21
InChIInChI=1S/C33H36N2O6/c36-29(37)21-35-28-13-4-2-9-24(28)16-17-27(30(35)38)34-32(41)33(18-5-6-19-33)20-25(31(39)40)15-14-23-11-7-10-22-8-1-3-12-26(22)23/h1-4,7-13,25,27H,5-6,14-21H2,(H,34,41)(H,36,37)(H,39,40)
InChIKeyLOFDNSDPZTVIIO-UHFFFAOYSA-N
MW556.66 g/mol
LogP4.97
Rot. Bonds10

About 2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-naphthalen-1-ylbutanoic acid

2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-naphthalen-1-ylbutanoic acid (PubChem CID 11599323) has the molecular formula C33H36N2O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is 2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-naphthalen-1-ylbutanoic acid.

Molecular Properties

Compound Name2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-naphthalen-1-ylbutanoic acid
PubChem CID11599323
Molecular FormulaC33H36N2O6
Molecular Weight556.66 g/mol
Exact Mass556.26
IUPAC Name2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-naphthalen-1-ylbutanoic acid
SMILESO=C(O)CN1C(=O)C(NC(=O)C2(CC(CCc3cccc4ccccc34)C(=O)O)CCCC2)CCc2ccccc21
InChIInChI=1S/C33H36N2O6/c36-29(37)21-35-28-13-4-2-9-24(28)16-17-27(30(35)38)34-32(41)33(18-5-6-19-33)20-25(31(39)40)15-14-23-11-7-10-22-8-1-3-12-26(22)23/h1-4,7-13,25,27H,5-6,14-21H2,(H,34,41)(H,36,37)(H,39,40)
InChIKeyLOFDNSDPZTVIIO-UHFFFAOYSA-N
XLogP4.97
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-naphthalen-1-ylbutanoic acid with MolForge

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Related Compounds

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
(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-(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
magnesium (2R)-2-[[1-[[(3S)-1-(carboxylatomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-phenylbutanoate
CID 11237858
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-[[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
2-[(3S)-3-[[1-(diethoxyphosphorylmethyl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 15859182
(2S)-2-[[1-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid
CID 15340697
(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 13243516
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-naphthalen-1-ylbutanoic acid?
The IUPAC name of 2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-naphthalen-1-ylbutanoic acid (CID 11599323) is 2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-naphthalen-1-ylbutanoic acid.
What is the SMILES notation for 2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-naphthalen-1-ylbutanoic acid?
The canonical SMILES for 2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-naphthalen-1-ylbutanoic acid is O=C(O)CN1C(=O)C(NC(=O)C2(CC(CCc3cccc4ccccc34)C(=O)O)CCCC2)CCc2ccccc21.
What is the InChIKey of 2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-naphthalen-1-ylbutanoic acid?
The InChIKey is LOFDNSDPZTVIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O6/c36-29(37)21-35-28-13-4-2-9-24(28)16-17-27(30(35)38)34-32(41)33(18-5-6-19-33)20-25(31(39)40)15-14-23-11-7-10-22-8-1-3-12-26(22)23/h1-4,7-13,25,27H,5-6,14-21H2,(H,34,41)(H,36,37)(H,39,40).
What are the key properties of 2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-naphthalen-1-ylbutanoic acid?
2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-naphthalen-1-ylbutanoic acid has a molecular weight of 556.66 g/mol, XLogP of 4.97, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-naphthalen-1-ylbutanoic acid is sourced from PubChem (CID 11599323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).