(2R)-2-[[3-(3-fluorophenyl)-4-[[4-[(3-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;dihydrochloride

C34H49Cl2F2N3O4 — CID 70157447

IUPAC(2R)-2-[[3-(3-fluorophenyl)-4-[[4-[(3-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;dihydrochloride
SMILESCCCN(C(=O)OCc1cccc(F)c1)C1CCN(CC2CC(N(C)[C@@H](C(=O)O)C(C)C)CC2c2cccc(F)c2)CC1.Cl.Cl
InChIInChI=1S/C34H47F2N3O4.2ClH/c1-5-14-39(34(42)43-22-24-8-6-10-27(35)17-24)29-12-15-38(16-13-29)21-26-19-30(37(4)32(23(2)3)33(40)41)20-31(26)25-9-7-11-28(36)18-25;;/h6-11,17-18,23,26,29-32H,5,12-16,19-22H2,1-4H3,(H,40,41);2*1H/t26?,30?,31?,32-;;/m1../s1
InChIKeyNCVONTHGUGHYBH-JXYNFQHXSA-N
MW672.69 g/mol
LogP7.22
Rot. Bonds12

About (2R)-2-[[3-(3-fluorophenyl)-4-[[4-[(3-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;dihydrochloride

(2R)-2-[[3-(3-fluorophenyl)-4-[[4-[(3-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;dihydrochloride (PubChem CID 70157447) has the molecular formula C34H49Cl2F2N3O4 and a molecular weight of 672.69 g/mol. Its IUPAC name is (2R)-2-[[3-(3-fluorophenyl)-4-[[4-[(3-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2R)-2-[[3-(3-fluorophenyl)-4-[[4-[(3-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;dihydrochloride
PubChem CID70157447
Molecular FormulaC34H49Cl2F2N3O4
Molecular Weight672.69 g/mol
Exact Mass671.31
IUPAC Name(2R)-2-[[3-(3-fluorophenyl)-4-[[4-[(3-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;dihydrochloride
SMILESCCCN(C(=O)OCc1cccc(F)c1)C1CCN(CC2CC(N(C)[C@@H](C(=O)O)C(C)C)CC2c2cccc(F)c2)CC1.Cl.Cl
InChIInChI=1S/C34H47F2N3O4.2ClH/c1-5-14-39(34(42)43-22-24-8-6-10-27(35)17-24)29-12-15-38(16-13-29)21-26-19-30(37(4)32(23(2)3)33(40)41)20-31(26)25-9-7-11-28(36)18-25;;/h6-11,17-18,23,26,29-32H,5,12-16,19-22H2,1-4H3,(H,40,41);2*1H/t26?,30?,31?,32-;;/m1../s1
InChIKeyNCVONTHGUGHYBH-JXYNFQHXSA-N
XLogP7.22
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.69
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[3-(3-fluorophenyl)-4-[[4-[(3-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-(3-fluorophenyl)-4-[[4-[(3-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;dihydrochloride?
The IUPAC name of (2R)-2-[[3-(3-fluorophenyl)-4-[[4-[(3-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;dihydrochloride (CID 70157447) is (2R)-2-[[3-(3-fluorophenyl)-4-[[4-[(3-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;dihydrochloride.
What is the SMILES notation for (2R)-2-[[3-(3-fluorophenyl)-4-[[4-[(3-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;dihydrochloride?
The canonical SMILES for (2R)-2-[[3-(3-fluorophenyl)-4-[[4-[(3-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;dihydrochloride is CCCN(C(=O)OCc1cccc(F)c1)C1CCN(CC2CC(N(C)[C@@H](C(=O)O)C(C)C)CC2c2cccc(F)c2)CC1.Cl.Cl.
What is the InChIKey of (2R)-2-[[3-(3-fluorophenyl)-4-[[4-[(3-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;dihydrochloride?
The InChIKey is NCVONTHGUGHYBH-JXYNFQHXSA-N. The full InChI is InChI=1S/C34H47F2N3O4.2ClH/c1-5-14-39(34(42)43-22-24-8-6-10-27(35)17-24)29-12-15-38(16-13-29)21-26-19-30(37(4)32(23(2)3)33(40)41)20-31(26)25-9-7-11-28(36)18-25;;/h6-11,17-18,23,26,29-32H,5,12-16,19-22H2,1-4H3,(H,40,41);2*1H/t26?,30?,31?,32-;;/m1../s1.
What are the key properties of (2R)-2-[[3-(3-fluorophenyl)-4-[[4-[(3-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;dihydrochloride?
(2R)-2-[[3-(3-fluorophenyl)-4-[[4-[(3-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;dihydrochloride has a molecular weight of 672.69 g/mol, XLogP of 7.22, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-(3-fluorophenyl)-4-[[4-[(3-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;dihydrochloride is sourced from PubChem (CID 70157447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).