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

C25H47Cl2N5O4 — CID 67558991

IUPAC(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,3-dimethylcyclohexyl)amino]-4-oxobutanoic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCC(OCCC2(C(=O)[C@H](CC(=O)O)NC3CCCC(C)(C)C3)CCCCN2)CC1
InChIInChI=1S/C25H45N5O4.2ClH/c1-24(2)9-5-6-18(17-24)29-20(16-21(31)32)22(33)25(10-3-4-12-28-25)11-15-34-19-7-13-30(14-8-19)23(26)27;;/h18-20,28-29H,3-17H2,1-2H3,(H3,26,27)(H,31,32);2*1H/t18?,20-,25?;;/m0../s1
InChIKeyCLFBUXNJTCYBCZ-DKECHGSYSA-N
MW552.59 g/mol
LogP3.08
Rot. Bonds10

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

(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,3-dimethylcyclohexyl)amino]-4-oxobutanoic acid;dihydrochloride (PubChem CID 67558991) 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-2-yl]-3-[(3,3-dimethylcyclohexyl)amino]-4-oxobutanoic acid;dihydrochloride.

Molecular Properties

Compound Name(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,3-dimethylcyclohexyl)amino]-4-oxobutanoic acid;dihydrochloride
PubChem CID67558991
Molecular FormulaC25H47Cl2N5O4
Molecular Weight552.59 g/mol
Exact Mass551.30
IUPAC Name(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,3-dimethylcyclohexyl)amino]-4-oxobutanoic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCC(OCCC2(C(=O)[C@H](CC(=O)O)NC3CCCC(C)(C)C3)CCCCN2)CC1
InChIInChI=1S/C25H45N5O4.2ClH/c1-24(2)9-5-6-18(17-24)29-20(16-21(31)32)22(33)25(10-3-4-12-28-25)11-15-34-19-7-13-30(14-8-19)23(26)27;;/h18-20,28-29H,3-17H2,1-2H3,(H3,26,27)(H,31,32);2*1H/t18?,20-,25?;;/m0../s1
InChIKeyCLFBUXNJTCYBCZ-DKECHGSYSA-N
XLogP3.08
TPSA140.77 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.59
LogP ≤ 53.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,3-dimethylcyclohexyl)amino]-4-oxobutanoic acid;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,3-dimethylcyclohexyl)amino]-4-oxobutanoic acid;dihydrochloride?
The IUPAC name of (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,3-dimethylcyclohexyl)amino]-4-oxobutanoic acid;dihydrochloride (CID 67558991) is (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,3-dimethylcyclohexyl)amino]-4-oxobutanoic acid;dihydrochloride.
What is the SMILES notation for (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,3-dimethylcyclohexyl)amino]-4-oxobutanoic acid;dihydrochloride?
The canonical SMILES for (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,3-dimethylcyclohexyl)amino]-4-oxobutanoic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)N1CCC(OCCC2(C(=O)[C@H](CC(=O)O)NC3CCCC(C)(C)C3)CCCCN2)CC1.
What is the InChIKey of (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,3-dimethylcyclohexyl)amino]-4-oxobutanoic acid;dihydrochloride?
The InChIKey is CLFBUXNJTCYBCZ-DKECHGSYSA-N. The full InChI is InChI=1S/C25H45N5O4.2ClH/c1-24(2)9-5-6-18(17-24)29-20(16-21(31)32)22(33)25(10-3-4-12-28-25)11-15-34-19-7-13-30(14-8-19)23(26)27;;/h18-20,28-29H,3-17H2,1-2H3,(H3,26,27)(H,31,32);2*1H/t18?,20-,25?;;/m0../s1.
What are the key properties of (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,3-dimethylcyclohexyl)amino]-4-oxobutanoic acid;dihydrochloride?
(3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,3-dimethylcyclohexyl)amino]-4-oxobutanoic acid;dihydrochloride has a molecular weight of 552.59 g/mol, XLogP of 3.08, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-[2-(1-carbamimidoylpiperidin-4-yl)oxyethyl]piperidin-2-yl]-3-[(3,3-dimethylcyclohexyl)amino]-4-oxobutanoic acid;dihydrochloride is sourced from PubChem (CID 67558991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).