(3R)-3-[[2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid

C34H41F3N4O6 — CID 67330730

IUPAC(3R)-3-[[2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)CC1(CCCC1)C(=O)N2CCNC(=O)OCc1ccccc1)[C@@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C34H41F3N4O6/c1-22(2)41(25-11-8-15-39(20-25)32(45)46)29(42)26-18-28-24(17-27(26)34(35,36)37)19-33(12-6-7-13-33)30(43)40(28)16-14-38-31(44)47-21-23-9-4-3-5-10-23/h3-5,9-10,17-18,22,25H,6-8,11-16,19-21H2,1-2H3,(H,38,44)(H,45,46)/t25-/m1/s1
InChIKeyIVPCONMLTXMPME-RUZDIDTESA-N
MW658.72 g/mol
LogP6.07
Rot. Bonds8

About (3R)-3-[[2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid

(3R)-3-[[2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (PubChem CID 67330730) has the molecular formula C34H41F3N4O6 and a molecular weight of 658.72 g/mol. Its IUPAC name is (3R)-3-[[2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
PubChem CID67330730
Molecular FormulaC34H41F3N4O6
Molecular Weight658.72 g/mol
Exact Mass658.30
IUPAC Name(3R)-3-[[2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)CC1(CCCC1)C(=O)N2CCNC(=O)OCc1ccccc1)[C@@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C34H41F3N4O6/c1-22(2)41(25-11-8-15-39(20-25)32(45)46)29(42)26-18-28-24(17-27(26)34(35,36)37)19-33(12-6-7-13-33)30(43)40(28)16-14-38-31(44)47-21-23-9-4-3-5-10-23/h3-5,9-10,17-18,22,25H,6-8,11-16,19-21H2,1-2H3,(H,38,44)(H,45,46)/t25-/m1/s1
InChIKeyIVPCONMLTXMPME-RUZDIDTESA-N
XLogP6.07
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.72
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[[2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (CID 67330730) is (3R)-3-[[2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)CC1(CCCC1)C(=O)N2CCNC(=O)OCc1ccccc1)[C@@H]1CCCN(C(=O)O)C1.
What is the InChIKey of (3R)-3-[[2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The InChIKey is IVPCONMLTXMPME-RUZDIDTESA-N. The full InChI is InChI=1S/C34H41F3N4O6/c1-22(2)41(25-11-8-15-39(20-25)32(45)46)29(42)26-18-28-24(17-27(26)34(35,36)37)19-33(12-6-7-13-33)30(43)40(28)16-14-38-31(44)47-21-23-9-4-3-5-10-23/h3-5,9-10,17-18,22,25H,6-8,11-16,19-21H2,1-2H3,(H,38,44)(H,45,46)/t25-/m1/s1.
What are the key properties of (3R)-3-[[2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
(3R)-3-[[2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid has a molecular weight of 658.72 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-7-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67330730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).