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

C21H28N4O4 — CID 10644680

IUPAC(3S)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]pyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCN(C(=O)/C=C/C2CCNCC2)C1)c1cccnc1
InChIInChI=1S/C21H28N4O4/c26-19(4-3-15-5-9-22-10-6-15)25-11-7-17(14-25)21(29)24-18(12-20(27)28)16-2-1-8-23-13-16/h1-4,8,13,15,17-18,22H,5-7,9-12,14H2,(H,24,29)(H,27,28)/b4-3+/t17-,18+/m1/s1
InChIKeyDAAOVRXMYNJKRS-ZGQVYYGYSA-N
MW400.48 g/mol
LogP1.12
Rot. Bonds7

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

(3S)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]pyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 10644680) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is (3S)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]pyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]pyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID10644680
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name(3S)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]pyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCN(C(=O)/C=C/C2CCNCC2)C1)c1cccnc1
InChIInChI=1S/C21H28N4O4/c26-19(4-3-15-5-9-22-10-6-15)25-11-7-17(14-25)21(29)24-18(12-20(27)28)16-2-1-8-23-13-16/h1-4,8,13,15,17-18,22H,5-7,9-12,14H2,(H,24,29)(H,27,28)/b4-3+/t17-,18+/m1/s1
InChIKeyDAAOVRXMYNJKRS-ZGQVYYGYSA-N
XLogP1.12
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.12
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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Related Compounds

Elarofiban anhydrous
CID 216230
(S)-3-(6-Methyl-pyridin-3-yl)-3-{[(R)-1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10598742
(S)-3-(5-Phenylethynyl-pyridin-3-yl)-3-{[(R)-1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10601955
(S)-3-(5-Phenethyl-pyridin-3-yl)-3-{[(R)-1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10720773
(S)-3-(5-Bromo-pyridin-3-yl)-3-{[(R)-1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10838945
(R)-3-{[(R)-1-(3-Piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-3-pyridin-3-yl-propionic acid
CID 44366077
Elarofiban
CID 216231
rac-(2R,3R)-1-methyl-5-oxo-2-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
CID 671220
(S)-3-{2-[(R)-2-Oxo-3-(2-piperidin-4-yl-ethyl)-piperidin-1-yl]-acetylamino}-3-pyridin-3-yl-propionic acid
CID 9953718
(S)-3-{[(R)-1-((E)-3-Piperidin-4-yl-acryloyl)-piperidine-3-carbonyl]-amino}-3-pyridin-3-yl-propionic acid
CID 10525856
(S)-3-(6-Chloro-pyridin-3-yl)-3-{[(R)-1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10527580
(S)-3-(5-Phenyl-pyridin-3-yl)-3-{[(R)-1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10601205

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]pyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of (3S)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]pyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (CID 10644680) is (3S)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]pyrrolidine-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]pyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for (3S)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]pyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is O=C(O)C[C@H](NC(=O)[C@@H]1CCN(C(=O)/C=C/C2CCNCC2)C1)c1cccnc1.
What is the InChIKey of (3S)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]pyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is DAAOVRXMYNJKRS-ZGQVYYGYSA-N. The full InChI is InChI=1S/C21H28N4O4/c26-19(4-3-15-5-9-22-10-6-15)25-11-7-17(14-25)21(29)24-18(12-20(27)28)16-2-1-8-23-13-16/h1-4,8,13,15,17-18,22H,5-7,9-12,14H2,(H,24,29)(H,27,28)/b4-3+/t17-,18+/m1/s1.
What are the key properties of (3S)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]pyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
(3S)-3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]pyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 400.48 g/mol, XLogP of 1.12, 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]pyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 10644680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).