(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid

C26H31N3O7 — CID 13339952

IUPAC(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESO=C(O)CN1C(=O)[C@@H](N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)O)CCc2ccccc21
InChIInChI=1S/C26H31N3O7/c30-23(31)16-29-22-12-5-4-10-19(22)13-14-20(24(29)32)28-21(25(33)34)11-6-7-15-27-26(35)36-17-18-8-2-1-3-9-18/h1-5,8-10,12,20-21,28H,6-7,11,13-17H2,(H,27,35)(H,30,31)(H,33,34)/t20-,21-/m0/s1
InChIKeyWKNDKOZNFFZORF-SFTDATJTSA-N
MW497.55 g/mol
LogP2.56
Rot. Bonds12

About (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid

(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 13339952) has the molecular formula C26H31N3O7 and a molecular weight of 497.55 g/mol. Its IUPAC name is (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID13339952
Molecular FormulaC26H31N3O7
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC Name(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESO=C(O)CN1C(=O)[C@@H](N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)O)CCc2ccccc21
InChIInChI=1S/C26H31N3O7/c30-23(31)16-29-22-12-5-4-10-19(22)13-14-20(24(29)32)28-21(25(33)34)11-6-7-15-27-26(35)36-17-18-8-2-1-3-9-18/h1-5,8-10,12,20-21,28H,6-7,11,13-17H2,(H,27,35)(H,30,31)(H,33,34)/t20-,21-/m0/s1
InChIKeyWKNDKOZNFFZORF-SFTDATJTSA-N
XLogP2.56
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (CID 13339952) is (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is O=C(O)CN1C(=O)[C@@H](N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)O)CCc2ccccc21.
What is the InChIKey of (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is WKNDKOZNFFZORF-SFTDATJTSA-N. The full InChI is InChI=1S/C26H31N3O7/c30-23(31)16-29-22-12-5-4-10-19(22)13-14-20(24(29)32)28-21(25(33)34)11-6-7-15-27-26(35)36-17-18-8-2-1-3-9-18/h1-5,8-10,12,20-21,28H,6-7,11,13-17H2,(H,27,35)(H,30,31)(H,33,34)/t20-,21-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 497.55 g/mol, XLogP of 2.56, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 13339952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).