methyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate

C23H34N4O4 — CID 10574669

IUPACmethyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccnc1
InChIInChI=1S/C23H34N4O4/c1-31-22(29)14-20(18-4-2-10-25-15-18)26-23(30)19-5-3-13-27(16-19)21(28)7-6-17-8-11-24-12-9-17/h2,4,10,15,17,19-20,24H,3,5-9,11-14,16H2,1H3,(H,26,30)/t19-,20+/m1/s1
InChIKeyWYJONACSFWJWGN-UXHICEINSA-N
MW430.55 g/mol
LogP1.82
Rot. Bonds8

About methyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate

methyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate (PubChem CID 10574669) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is methyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate
PubChem CID10574669
Molecular FormulaC23H34N4O4
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC Namemethyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccnc1
InChIInChI=1S/C23H34N4O4/c1-31-22(29)14-20(18-4-2-10-25-15-18)26-23(30)19-5-3-13-27(16-19)21(28)7-6-17-8-11-24-12-9-17/h2,4,10,15,17,19-20,24H,3,5-9,11-14,16H2,1H3,(H,26,30)/t19-,20+/m1/s1
InChIKeyWYJONACSFWJWGN-UXHICEINSA-N
XLogP1.82
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate?
The IUPAC name of methyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate (CID 10574669) is methyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate.
What is the SMILES notation for methyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate?
The canonical SMILES for methyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate is COC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccnc1.
What is the InChIKey of methyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate?
The InChIKey is WYJONACSFWJWGN-UXHICEINSA-N. The full InChI is InChI=1S/C23H34N4O4/c1-31-22(29)14-20(18-4-2-10-25-15-18)26-23(30)19-5-3-13-27(16-19)21(28)7-6-17-8-11-24-12-9-17/h2,4,10,15,17,19-20,24H,3,5-9,11-14,16H2,1H3,(H,26,30)/t19-,20+/m1/s1.
What are the key properties of methyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate?
methyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate has a molecular weight of 430.55 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 10574669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).