1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate

C26H43N3O7 — CID 70110253

IUPAC1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate
SMILESCC(OC(=O)CCNC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)OC(=O)OC1CCCCC1
InChIInChI=1S/C26H43N3O7/c1-19(35-26(33)36-22-7-3-2-4-8-22)34-24(31)13-16-28-25(32)21-6-5-17-29(18-21)23(30)10-9-20-11-14-27-15-12-20/h19-22,27H,2-18H2,1H3,(H,28,32)/t19?,21-/m1/s1
InChIKeyMAVIKPBMPXBBJO-VGAJERRHSA-N
MW509.64 g/mol
LogP2.89
Rot. Bonds10

About 1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate

1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate (PubChem CID 70110253) has the molecular formula C26H43N3O7 and a molecular weight of 509.64 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Name1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate
PubChem CID70110253
Molecular FormulaC26H43N3O7
Molecular Weight509.64 g/mol
Exact Mass509.31
IUPAC Name1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate
SMILESCC(OC(=O)CCNC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)OC(=O)OC1CCCCC1
InChIInChI=1S/C26H43N3O7/c1-19(35-26(33)36-22-7-3-2-4-8-22)34-24(31)13-16-28-25(32)21-6-5-17-29(18-21)23(30)10-9-20-11-14-27-15-12-20/h19-22,27H,2-18H2,1H3,(H,28,32)/t19?,21-/m1/s1
InChIKeyMAVIKPBMPXBBJO-VGAJERRHSA-N
XLogP2.89
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.64
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate with MolForge

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Related Compounds

1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate;hydrochloride
CID 70110252
methyl (2R)-2-methyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate
CID 67778002
(2S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propan-2-yloxycarbonylamino)propanoic acid
CID 139965517
2-acetamido-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;trihydrate
CID 67534430
2-acetamido-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;hydrochloride
CID 70111137
(2S)-2-amino-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 58942662
(3S)-3-(cyclohexanecarbonylamino)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 23533823
(2S)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid
CID 18734728
ethyl 3-[[(3R)-1-(2-piperidin-4-yloxyacetyl)piperidine-3-carbonyl]amino]propanoate
CID 70180329
(2R)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propanoylamino)propanoic acid
CID 58942672
1-(3-piperidin-4-ylpropanoyl)-N-[2-(2H-tetrazol-5-yl)ethyl]piperidine-3-carboxamide
CID 15887960
(3S)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carboxylic acid
CID 81125925

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate?
The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate (CID 70110253) is 1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate.
What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate?
The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate is CC(OC(=O)CCNC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)OC(=O)OC1CCCCC1.
What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate?
The InChIKey is MAVIKPBMPXBBJO-VGAJERRHSA-N. The full InChI is InChI=1S/C26H43N3O7/c1-19(35-26(33)36-22-7-3-2-4-8-22)34-24(31)13-16-28-25(32)21-6-5-17-29(18-21)23(30)10-9-20-11-14-27-15-12-20/h19-22,27H,2-18H2,1H3,(H,28,32)/t19?,21-/m1/s1.
What are the key properties of 1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate?
1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate has a molecular weight of 509.64 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 70110253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).