(3S)-3-[[(3R)-1-(1-piperidin-4-ylpiperidine-4-carbonyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid

C25H37N5O4 — CID 10790594

IUPAC(3S)-3-[[(3R)-1-(1-piperidin-4-ylpiperidine-4-carbonyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)C2CCN(C3CCNCC3)CC2)C1)c1cccnc1
InChIInChI=1S/C25H37N5O4/c31-23(32)15-22(19-3-1-9-27-16-19)28-24(33)20-4-2-12-30(17-20)25(34)18-7-13-29(14-8-18)21-5-10-26-11-6-21/h1,3,9,16,18,20-22,26H,2,4-8,10-15,17H2,(H,28,33)(H,31,32)/t20-,22+/m1/s1
InChIKeyOSWCPUORIOBICX-IRLDBZIGSA-N
MW471.60 g/mol
LogP1.42
Rot. Bonds7

About (3S)-3-[[(3R)-1-(1-piperidin-4-ylpiperidine-4-carbonyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid

(3S)-3-[[(3R)-1-(1-piperidin-4-ylpiperidine-4-carbonyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 10790594) has the molecular formula C25H37N5O4 and a molecular weight of 471.60 g/mol. Its IUPAC name is (3S)-3-[[(3R)-1-(1-piperidin-4-ylpiperidine-4-carbonyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(3R)-1-(1-piperidin-4-ylpiperidine-4-carbonyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID10790594
Molecular FormulaC25H37N5O4
Molecular Weight471.60 g/mol
Exact Mass471.28
IUPAC Name(3S)-3-[[(3R)-1-(1-piperidin-4-ylpiperidine-4-carbonyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)C2CCN(C3CCNCC3)CC2)C1)c1cccnc1
InChIInChI=1S/C25H37N5O4/c31-23(32)15-22(19-3-1-9-27-16-19)28-24(33)20-4-2-12-30(17-20)25(34)18-7-13-29(14-8-18)21-5-10-26-11-6-21/h1,3,9,16,18,20-22,26H,2,4-8,10-15,17H2,(H,28,33)(H,31,32)/t20-,22+/m1/s1
InChIKeyOSWCPUORIOBICX-IRLDBZIGSA-N
XLogP1.42
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3R)-1-(1-piperidin-4-ylpiperidine-4-carbonyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of (3S)-3-[[(3R)-1-(1-piperidin-4-ylpiperidine-4-carbonyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (CID 10790594) is (3S)-3-[[(3R)-1-(1-piperidin-4-ylpiperidine-4-carbonyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for (3S)-3-[[(3R)-1-(1-piperidin-4-ylpiperidine-4-carbonyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for (3S)-3-[[(3R)-1-(1-piperidin-4-ylpiperidine-4-carbonyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)C2CCN(C3CCNCC3)CC2)C1)c1cccnc1.
What is the InChIKey of (3S)-3-[[(3R)-1-(1-piperidin-4-ylpiperidine-4-carbonyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is OSWCPUORIOBICX-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H37N5O4/c31-23(32)15-22(19-3-1-9-27-16-19)28-24(33)20-4-2-12-30(17-20)25(34)18-7-13-29(14-8-18)21-5-10-26-11-6-21/h1,3,9,16,18,20-22,26H,2,4-8,10-15,17H2,(H,28,33)(H,31,32)/t20-,22+/m1/s1.
What are the key properties of (3S)-3-[[(3R)-1-(1-piperidin-4-ylpiperidine-4-carbonyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
(3S)-3-[[(3R)-1-(1-piperidin-4-ylpiperidine-4-carbonyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 471.60 g/mol, XLogP of 1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3R)-1-(1-piperidin-4-ylpiperidine-4-carbonyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 10790594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).