(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-[cyclohexyl(ethyl)amino]-4-oxobutanoic acid;dihydrochloride

C25H47Cl2N5O4 — CID 67558808

About (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-[cyclohexyl(ethyl)amino]-4-oxobutanoic acid;dihydrochloride

(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-[cyclohexyl(ethyl)amino]-4-oxobutanoic acid;dihydrochloride (PubChem CID 67558808) has the molecular formula C25H47Cl2N5O4 and a molecular weight of 552.59 g/mol. Its IUPAC name is (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-[cyclohexyl(ethyl)amino]-4-oxobutanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-[cyclohexyl(ethyl)amino]-4-oxobutanoic acid;dihydrochloride
• PubChem CID: 67558808
• Molecular Formula: C25H47Cl2N5O4
• Molecular Weight: 552.59 g/mol
• Exact Mass: 551.30
• IUPAC Name: (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-[cyclohexyl(ethyl)amino]-4-oxobutanoic acid;dihydrochloride
• SMILES: Cl.Cl.[H]/N=C(\N)N1CCC(OCCC2CCCCN2C(=O)[C@H](CC(=O)O)N(CC)C2CCCCC2)CC1
• InChI: InChI=1S/C25H45N5O4.2ClH/c1-2-29(19-8-4-3-5-9-19)22(18-23(31)32)24(33)30-14-7-6-10-20(30)13-17-34-21-11-15-28(16-12-21)25(26)27;;/h19-22H,2-18H2,1H3,(H3,26,27)(H,31,32);2*1H/t20?,22-;;/m0../s1
• InChIKey: XEJASNNSNMETRL-NRJYIIMNSA-N
• XLogP: 3.47
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.59
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-[cyclohexyl(ethyl)amino]-4-oxobutanoic acid;dihydrochloride?

The IUPAC name of (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-[cyclohexyl(ethyl)amino]-4-oxobutanoic acid;dihydrochloride (CID 67558808) is (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-[cyclohexyl(ethyl)amino]-4-oxobutanoic acid;dihydrochloride.

What is the SMILES notation for (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-[cyclohexyl(ethyl)amino]-4-oxobutanoic acid;dihydrochloride?

The canonical SMILES for (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-[cyclohexyl(ethyl)amino]-4-oxobutanoic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)N1CCC(OCCC2CCCCN2C(=O)[C@H](CC(=O)O)N(CC)C2CCCCC2)CC1.

What is the InChIKey of (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-[cyclohexyl(ethyl)amino]-4-oxobutanoic acid;dihydrochloride?

The InChIKey is XEJASNNSNMETRL-NRJYIIMNSA-N. The full InChI is InChI=1S/C25H45N5O4.2ClH/c1-2-29(19-8-4-3-5-9-19)22(18-23(31)32)24(33)30-14-7-6-10-20(30)13-17-34-21-11-15-28(16-12-21)25(26)27;;/h19-22H,2-18H2,1H3,(H3,26,27)(H,31,32);2*1H/t20?,22-;;/m0../s1.

What are the key properties of (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-[cyclohexyl(ethyl)amino]-4-oxobutanoic acid;dihydrochloride?

(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-[cyclohexyl(ethyl)amino]-4-oxobutanoic acid;dihydrochloride has a molecular weight of 552.59 g/mol, XLogP of 3.47, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-1-yl]-3-[cyclohexyl(ethyl)amino]-4-oxobutanoic acid;dihydrochloride is sourced from PubChem (CID 67558808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).