ethane;(2S)-2-[(1S)-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

C22H36N6O3 — CID 144957731

About ethane;(2S)-2-[(1S)-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

ethane;(2S)-2-[(1S)-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (PubChem CID 144957731) has the molecular formula C22H36N6O3 and a molecular weight of 432.57 g/mol. Its IUPAC name is ethane;(2S)-2-[(1S)-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: ethane;(2S)-2-[(1S)-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
• PubChem CID: 144957731
• Molecular Formula: C22H36N6O3
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.28
• IUPAC Name: ethane;(2S)-2-[(1S)-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
• SMILES: CC.CC(C)CC(C(=O)O)[C@H](Cc1ccc(N2CCC(CO)CC2)nc1)c1nn[nH]n1
• InChI: InChI=1S/C20H30N6O3.C2H6/c1-13(2)9-17(20(28)29)16(19-22-24-25-23-19)10-15-3-4-18(21-11-15)26-7-5-14(12-27)6-8-26;1-2/h3-4,11,13-14,16-17,27H,5-10,12H2,1-2H3,(H,28,29)(H,22,23,24,25);1-2H3/t16-,17?;/m0./s1
• InChIKey: FIKFALMWUGYAPQ-KHTASDDNSA-N
• XLogP: 2.90
• TPSA: 128.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-2-[(1S)-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?

The IUPAC name of ethane;(2S)-2-[(1S)-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (CID 144957731) is ethane;(2S)-2-[(1S)-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.

What is the SMILES notation for ethane;(2S)-2-[(1S)-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?

The canonical SMILES for ethane;(2S)-2-[(1S)-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is CC.CC(C)CC(C(=O)O)[C@H](Cc1ccc(N2CCC(CO)CC2)nc1)c1nn[nH]n1.

What is the InChIKey of ethane;(2S)-2-[(1S)-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?

The InChIKey is FIKFALMWUGYAPQ-KHTASDDNSA-N. The full InChI is InChI=1S/C20H30N6O3.C2H6/c1-13(2)9-17(20(28)29)16(19-22-24-25-23-19)10-15-3-4-18(21-11-15)26-7-5-14(12-27)6-8-26;1-2/h3-4,11,13-14,16-17,27H,5-10,12H2,1-2H3,(H,28,29)(H,22,23,24,25);1-2H3/t16-,17?;/m0./s1.

What are the key properties of ethane;(2S)-2-[(1S)-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?

ethane;(2S)-2-[(1S)-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid has a molecular weight of 432.57 g/mol, XLogP of 2.90, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(2S)-2-[(1S)-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is sourced from PubChem (CID 144957731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).