2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetic acid

C26H38N2O5 — CID 70552632

IUPAC2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetic acid
SMILESCCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C26H38N2O5/c1-3-33-26(32)23(14-13-19-9-5-4-6-10-19)27-18(2)25(31)28(17-24(29)30)22-15-20-11-7-8-12-21(20)16-22/h4-6,9-10,18,20-23,27H,3,7-8,11-17H2,1-2H3,(H,29,30)/t18-,20-,21+,22?,23+/m0/s1
InChIKeyQPNLEJUNJRFGMX-VGUHJCAESA-N
MW458.60 g/mol
LogP3.41
Rot. Bonds11

About 2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetic acid

2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetic acid (PubChem CID 70552632) has the molecular formula C26H38N2O5 and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetic acid
PubChem CID70552632
Molecular FormulaC26H38N2O5
Molecular Weight458.60 g/mol
Exact Mass458.28
IUPAC Name2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetic acid
SMILESCCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C26H38N2O5/c1-3-33-26(32)23(14-13-19-9-5-4-6-10-19)27-18(2)25(31)28(17-24(29)30)22-15-20-11-7-8-12-21(20)16-22/h4-6,9-10,18,20-23,27H,3,7-8,11-17H2,1-2H3,(H,29,30)/t18-,20-,21+,22?,23+/m0/s1
InChIKeyQPNLEJUNJRFGMX-VGUHJCAESA-N
XLogP3.41
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[[(2S)-2-[[(2S)-1-butoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-cyclopentylamino]acetic acid
CID 13145559
ethyl (2S)-2-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-(2-oxo-2-phenylmethoxyethyl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 67875418
(3S,4aS,8aS)-2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 67826146
2-[anilino-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid
CID 70401707
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
(2S,3aR,7aR)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67884906
ethyl (2S)-2-[[(2R)-1-[(2S)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 155537839
2-[2-ethoxyethoxy-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid
CID 20833024
ethyl (2R)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate
CID 13345970
ethyl (2S)-2-[[(2S)-1-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 90766489
(3aS,6aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 143503816
(2S)-1-[(2S)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid;2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetic acid
CID 88614239

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetic acid?
The IUPAC name of 2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetic acid (CID 70552632) is 2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetic acid is CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1C[C@H]2CCCC[C@H]2C1.
What is the InChIKey of 2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetic acid?
The InChIKey is QPNLEJUNJRFGMX-VGUHJCAESA-N. The full InChI is InChI=1S/C26H38N2O5/c1-3-33-26(32)23(14-13-19-9-5-4-6-10-19)27-18(2)25(31)28(17-24(29)30)22-15-20-11-7-8-12-21(20)16-22/h4-6,9-10,18,20-23,27H,3,7-8,11-17H2,1-2H3,(H,29,30)/t18-,20-,21+,22?,23+/m0/s1.
What are the key properties of 2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetic acid?
2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetic acid has a molecular weight of 458.60 g/mol, XLogP of 3.41, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 70552632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).