(3S)-3-[[(2R)-4-(3-piperidin-4-ylpropanoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoic acid

C21H31N5O4 — CID 10693286

IUPAC(3S)-3-[[(2R)-4-(3-piperidin-4-ylpropanoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@H]1CN(C(=O)CCC2CCNCC2)CCN1)c1cccnc1
InChIInChI=1S/C21H31N5O4/c27-19(4-3-15-5-8-22-9-6-15)26-11-10-24-18(14-26)21(30)25-17(12-20(28)29)16-2-1-7-23-13-16/h1-2,7,13,15,17-18,22,24H,3-6,8-12,14H2,(H,25,30)(H,28,29)/t17-,18+/m0/s1
InChIKeyHRDIZOQCGGRTPM-ZWKOTPCHSA-N
MW417.51 g/mol
LogP0.29
Rot. Bonds8

About (3S)-3-[[(2R)-4-(3-piperidin-4-ylpropanoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoic acid

(3S)-3-[[(2R)-4-(3-piperidin-4-ylpropanoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 10693286) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is (3S)-3-[[(2R)-4-(3-piperidin-4-ylpropanoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2R)-4-(3-piperidin-4-ylpropanoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID10693286
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Name(3S)-3-[[(2R)-4-(3-piperidin-4-ylpropanoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@H]1CN(C(=O)CCC2CCNCC2)CCN1)c1cccnc1
InChIInChI=1S/C21H31N5O4/c27-19(4-3-15-5-8-22-9-6-15)26-11-10-24-18(14-26)21(30)25-17(12-20(28)29)16-2-1-7-23-13-16/h1-2,7,13,15,17-18,22,24H,3-6,8-12,14H2,(H,25,30)(H,28,29)/t17-,18+/m0/s1
InChIKeyHRDIZOQCGGRTPM-ZWKOTPCHSA-N
XLogP0.29
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-4-(3-piperidin-4-ylpropanoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of (3S)-3-[[(2R)-4-(3-piperidin-4-ylpropanoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (CID 10693286) is (3S)-3-[[(2R)-4-(3-piperidin-4-ylpropanoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for (3S)-3-[[(2R)-4-(3-piperidin-4-ylpropanoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for (3S)-3-[[(2R)-4-(3-piperidin-4-ylpropanoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is O=C(O)C[C@H](NC(=O)[C@H]1CN(C(=O)CCC2CCNCC2)CCN1)c1cccnc1.
What is the InChIKey of (3S)-3-[[(2R)-4-(3-piperidin-4-ylpropanoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is HRDIZOQCGGRTPM-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H31N5O4/c27-19(4-3-15-5-8-22-9-6-15)26-11-10-24-18(14-26)21(30)25-17(12-20(28)29)16-2-1-7-23-13-16/h1-2,7,13,15,17-18,22,24H,3-6,8-12,14H2,(H,25,30)(H,28,29)/t17-,18+/m0/s1.
What are the key properties of (3S)-3-[[(2R)-4-(3-piperidin-4-ylpropanoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
(3S)-3-[[(2R)-4-(3-piperidin-4-ylpropanoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 417.51 g/mol, XLogP of 0.29, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R)-4-(3-piperidin-4-ylpropanoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 10693286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).