(2S)-2-[[(3S,5R)-5-acetyloxy-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid

C24H26N2O7 — CID 10049613

IUPAC(2S)-2-[[(3S,5R)-5-acetyloxy-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid
SMILESCC(=O)O[C@@H]1C[C@H](N[C@@H](CCc2ccccc2)C(=O)O)C(=O)N(CC(=O)O)c2ccccc21
InChIInChI=1S/C24H26N2O7/c1-15(27)33-21-13-19(25-18(24(31)32)12-11-16-7-3-2-4-8-16)23(30)26(14-22(28)29)20-10-6-5-9-17(20)21/h2-10,18-19,21,25H,11-14H2,1H3,(H,28,29)(H,31,32)/t18-,19-,21+/m0/s1
InChIKeyQOCRVMPEJMYGJB-IRFCIJBXSA-N
MW454.48 g/mol
LogP2.16
Rot. Bonds9

About (2S)-2-[[(3S,5R)-5-acetyloxy-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid

(2S)-2-[[(3S,5R)-5-acetyloxy-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid (PubChem CID 10049613) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is (2S)-2-[[(3S,5R)-5-acetyloxy-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S,5R)-5-acetyloxy-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid
PubChem CID10049613
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name(2S)-2-[[(3S,5R)-5-acetyloxy-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid
SMILESCC(=O)O[C@@H]1C[C@H](N[C@@H](CCc2ccccc2)C(=O)O)C(=O)N(CC(=O)O)c2ccccc21
InChIInChI=1S/C24H26N2O7/c1-15(27)33-21-13-19(25-18(24(31)32)12-11-16-7-3-2-4-8-16)23(30)26(14-22(28)29)20-10-6-5-9-17(20)21/h2-10,18-19,21,25H,11-14H2,1H3,(H,28,29)(H,31,32)/t18-,19-,21+/m0/s1
InChIKeyQOCRVMPEJMYGJB-IRFCIJBXSA-N
XLogP2.16
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(3S,5R)-5-acetyloxy-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Benazepril
CID 5362124
Benazepril Hydrochloride
CID 5362123
Benazeprilat
CID 5463984
Benzyl 2-[(2,4-dimethylanilino)carbonyl]-4-hydroxy-1-pyrrolidinecarboxylate
CID 563102
2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid
CID 10475845
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
CID 40466887
Benzyl 2-[(3,4-dimethylanilino)carbonyl]-4-hydroxy-1-pyrrolidinecarboxylate
CID 3581221
(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 13243516
6-Benzyloxycarbonylamino-2-(1-carboxymethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-hexanoic acid
CID 13339952
6-Amino-2-(1-carboxymethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-hexanoic acid ethyl ester
CID 13500748
6-Benzyloxycarbonylamino-2-(1-carboxymethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-hexanoic acid ethyl ester
CID 13500752
3-Benzyloxy-2-(1-carboxymethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-propionic acid
CID 18601751

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,5R)-5-acetyloxy-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[(3S,5R)-5-acetyloxy-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid (CID 10049613) is (2S)-2-[[(3S,5R)-5-acetyloxy-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(3S,5R)-5-acetyloxy-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[(3S,5R)-5-acetyloxy-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid is CC(=O)O[C@@H]1C[C@H](N[C@@H](CCc2ccccc2)C(=O)O)C(=O)N(CC(=O)O)c2ccccc21.
What is the InChIKey of (2S)-2-[[(3S,5R)-5-acetyloxy-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid?
The InChIKey is QOCRVMPEJMYGJB-IRFCIJBXSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-15(27)33-21-13-19(25-18(24(31)32)12-11-16-7-3-2-4-8-16)23(30)26(14-22(28)29)20-10-6-5-9-17(20)21/h2-10,18-19,21,25H,11-14H2,1H3,(H,28,29)(H,31,32)/t18-,19-,21+/m0/s1.
What are the key properties of (2S)-2-[[(3S,5R)-5-acetyloxy-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid?
(2S)-2-[[(3S,5R)-5-acetyloxy-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid has a molecular weight of 454.48 g/mol, XLogP of 2.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,5R)-5-acetyloxy-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 10049613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).