2,3-dihydro-1H-inden-5-yl (2S)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]but-3-ynoate

C28H37N3O4 — CID 18738252

IUPAC2,3-dihydro-1H-inden-5-yl (2S)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]but-3-ynoate
SMILESC#C[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)Oc1ccc2c(c1)CCC2
InChIInChI=1S/C28H37N3O4/c1-2-21(28(34)35-25-10-9-22-5-3-6-23(22)17-25)18-30-27(33)24-7-4-16-31(19-24)26(32)11-8-20-12-14-29-15-13-20/h1,9-10,17,20-21,24,29H,3-8,11-16,18-19H2,(H,30,33)/t21-,24+/m0/s1
InChIKeyXWPARHBHGZIEKR-XUZZJYLKSA-N
MW479.62 g/mol
LogP2.46
Rot. Bonds8

About 2,3-dihydro-1H-inden-5-yl (2S)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]but-3-ynoate

2,3-dihydro-1H-inden-5-yl (2S)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]but-3-ynoate (PubChem CID 18738252) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-5-yl (2S)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]but-3-ynoate.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-5-yl (2S)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]but-3-ynoate
PubChem CID18738252
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name2,3-dihydro-1H-inden-5-yl (2S)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]but-3-ynoate
SMILESC#C[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)Oc1ccc2c(c1)CCC2
InChIInChI=1S/C28H37N3O4/c1-2-21(28(34)35-25-10-9-22-5-3-6-23(22)17-25)18-30-27(33)24-7-4-16-31(19-24)26(32)11-8-20-12-14-29-15-13-20/h1,9-10,17,20-21,24,29H,3-8,11-16,18-19H2,(H,30,33)/t21-,24+/m0/s1
InChIKeyXWPARHBHGZIEKR-XUZZJYLKSA-N
XLogP2.46
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,3-dihydro-1H-inden-5-yl (2S)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]but-3-ynoate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid
CID 18734728
methyl (2R)-2-methyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate
CID 67778002
(2S)-2-amino-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 58942662
2-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 70110829
(2R)-4-(4-methoxyphenyl)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]butanoic acid
CID 70110646
(2R)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propanoylamino)propanoic acid
CID 58942672
tert-butyl 4-[3-oxo-3-[(3R)-3-[[(2S)-2-(2-phenylethoxycarbonyl)but-3-ynyl]carbamoyl]piperidin-1-yl]propyl]piperidine-1-carboxylate
CID 18738210
2-acetamido-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;hydrochloride
CID 70111137
2-acetamido-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;trihydrate
CID 67534430
(2S)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid
CID 18738172
2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]benzoic acid
CID 22466251
(2S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propan-2-yloxycarbonylamino)propanoic acid
CID 139965517

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-5-yl (2S)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]but-3-ynoate?
The IUPAC name of 2,3-dihydro-1H-inden-5-yl (2S)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]but-3-ynoate (CID 18738252) is 2,3-dihydro-1H-inden-5-yl (2S)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]but-3-ynoate.
What is the SMILES notation for 2,3-dihydro-1H-inden-5-yl (2S)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]but-3-ynoate?
The canonical SMILES for 2,3-dihydro-1H-inden-5-yl (2S)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]but-3-ynoate is C#C[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)Oc1ccc2c(c1)CCC2.
What is the InChIKey of 2,3-dihydro-1H-inden-5-yl (2S)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]but-3-ynoate?
The InChIKey is XWPARHBHGZIEKR-XUZZJYLKSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-2-21(28(34)35-25-10-9-22-5-3-6-23(22)17-25)18-30-27(33)24-7-4-16-31(19-24)26(32)11-8-20-12-14-29-15-13-20/h1,9-10,17,20-21,24,29H,3-8,11-16,18-19H2,(H,30,33)/t21-,24+/m0/s1.
What are the key properties of 2,3-dihydro-1H-inden-5-yl (2S)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]but-3-ynoate?
2,3-dihydro-1H-inden-5-yl (2S)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]but-3-ynoate has a molecular weight of 479.62 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-5-yl (2S)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]but-3-ynoate is sourced from PubChem (CID 18738252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).