2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]propanoyl]amino]acetic acid

C27H41N3O5 — CID 57002525

IUPAC2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]propanoyl]amino]acetic acid
SMILESCCOC(=O)C(CCCCC1CCNCC1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIInChI=1S/C27H41N3O5/c1-3-35-27(34)24(11-7-4-8-20-12-14-28-15-13-20)29-19(2)26(33)30(18-25(31)32)23-16-21-9-5-6-10-22(21)17-23/h5-6,9-10,19-20,23-24,28-29H,3-4,7-8,11-18H2,1-2H3,(H,31,32)/t19-,24?/m0/s1
InChIKeySWMGHSLGRRBVJS-XGLRFROISA-N
MW487.64 g/mol
LogP2.54
Rot. Bonds13

About 2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]propanoyl]amino]acetic acid

2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]propanoyl]amino]acetic acid (PubChem CID 57002525) has the molecular formula C27H41N3O5 and a molecular weight of 487.64 g/mol. Its IUPAC name is 2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]propanoyl]amino]acetic acid
PubChem CID57002525
Molecular FormulaC27H41N3O5
Molecular Weight487.64 g/mol
Exact Mass487.30
IUPAC Name2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]propanoyl]amino]acetic acid
SMILESCCOC(=O)C(CCCCC1CCNCC1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIInChI=1S/C27H41N3O5/c1-3-35-27(34)24(11-7-4-8-20-12-14-28-15-13-20)29-19(2)26(33)30(18-25(31)32)23-16-21-9-5-6-10-22(21)17-23/h5-6,9-10,19-20,23-24,28-29H,3-4,7-8,11-18H2,1-2H3,(H,31,32)/t19-,24?/m0/s1
InChIKeySWMGHSLGRRBVJS-XGLRFROISA-N
XLogP2.54
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]propanoyl]amino]acetic acid with MolForge

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Related Compounds

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
2-[[(2S)-2-[[(2S)-1-butoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-cyclopentylamino]acetic acid
CID 13145559
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
(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
2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(4-oxo-3-phenyl-1-propoxybut-3-enyl)amino]propanoyl]amino]acetic acid
CID 88712292
2-[(3S)-3-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
CID 54188688
2-[3-[[(2S)-1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;dihydrochloride
CID 70045152
2-[[(2S)-2-aminopropanoyl]-(1,2,3,4-tetrahydronaphthalen-2-yl)amino]acetic acid
CID 54473061
(2S)-2-[[(2S)-1-ethoxy-1-oxo-7-(1-phenylmethoxycarbonylpiperidin-4-yl)heptan-2-yl]amino]propanoic acid
CID 15927636
benzyl 4-[(5S)-6-ethoxy-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-oxohexyl]piperidine-1-carboxylate
CID 10323860
(3R)-2-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 71751932
(1R)-2-[(2S)-2-[[5-(2,3-dihydro-1-benzofuran-2-yl)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]cyclopentane-1-carboxylic acid
CID 59995719

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]propanoyl]amino]acetic acid?
The IUPAC name of 2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]propanoyl]amino]acetic acid (CID 57002525) is 2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]propanoyl]amino]acetic acid is CCOC(=O)C(CCCCC1CCNCC1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1.
What is the InChIKey of 2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]propanoyl]amino]acetic acid?
The InChIKey is SWMGHSLGRRBVJS-XGLRFROISA-N. The full InChI is InChI=1S/C27H41N3O5/c1-3-35-27(34)24(11-7-4-8-20-12-14-28-15-13-20)29-19(2)26(33)30(18-25(31)32)23-16-21-9-5-6-10-22(21)17-23/h5-6,9-10,19-20,23-24,28-29H,3-4,7-8,11-18H2,1-2H3,(H,31,32)/t19-,24?/m0/s1.
What are the key properties of 2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]propanoyl]amino]acetic acid?
2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]propanoyl]amino]acetic acid has a molecular weight of 487.64 g/mol, XLogP of 2.54, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 57002525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).