(3S)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid

C22H30N4O4 — CID 10525856

IUPAC(3S)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)/C=C/C2CCNCC2)C1)c1cccnc1
InChIInChI=1S/C22H30N4O4/c27-20(6-5-16-7-10-23-11-8-16)26-12-2-4-18(15-26)22(30)25-19(13-21(28)29)17-3-1-9-24-14-17/h1,3,5-6,9,14,16,18-19,23H,2,4,7-8,10-13,15H2,(H,25,30)(H,28,29)/b6-5+/t18-,19+/m1/s1
InChIKeyYCBAFTWBMGUKQE-YSKLNCTFSA-N
MW414.51 g/mol
LogP1.51
Rot. Bonds7

About (3S)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid

(3S)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 10525856) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is (3S)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID10525856
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name(3S)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)/C=C/C2CCNCC2)C1)c1cccnc1
InChIInChI=1S/C22H30N4O4/c27-20(6-5-16-7-10-23-11-8-16)26-12-2-4-18(15-26)22(30)25-19(13-21(28)29)17-3-1-9-24-14-17/h1,3,5-6,9,14,16,18-19,23H,2,4,7-8,10-13,15H2,(H,25,30)(H,28,29)/b6-5+/t18-,19+/m1/s1
InChIKeyYCBAFTWBMGUKQE-YSKLNCTFSA-N
XLogP1.51
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of (3S)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (CID 10525856) is (3S)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for (3S)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for (3S)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)/C=C/C2CCNCC2)C1)c1cccnc1.
What is the InChIKey of (3S)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is YCBAFTWBMGUKQE-YSKLNCTFSA-N. The full InChI is InChI=1S/C22H30N4O4/c27-20(6-5-16-7-10-23-11-8-16)26-12-2-4-18(15-26)22(30)25-19(13-21(28)29)17-3-1-9-24-14-17/h1,3,5-6,9,14,16,18-19,23H,2,4,7-8,10-13,15H2,(H,25,30)(H,28,29)/b6-5+/t18-,19+/m1/s1.
What are the key properties of (3S)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
(3S)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 414.51 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 10525856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).