cyclopentyl (2S)-4-[2-[[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C42H50N4O8 — CID 67265090

IUPACcyclopentyl (2S)-4-[2-[[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1OCC1CCCN1CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC1CCCC1
InChIInChI=1S/C42H50N4O8/c1-42(2,3)54-41(49)45-34(40(48)53-31-14-8-9-15-31)21-24-46-23-10-13-30(46)27-51-38-26-35-33(25-37(38)50-4)36(20-22-43-35)52-32-18-16-29(17-19-32)44-39(47)28-11-6-5-7-12-28/h5-7,11-12,16-20,22,25-26,30-31,34H,8-10,13-15,21,23-24,27H2,1-4H3,(H,44,47)(H,45,49)/t30?,34-/m0/s1
InChIKeyFOOVOLDYZQZUAQ-WQMUIRCLSA-N
MW738.88 g/mol
LogP7.90
Rot. Bonds14

About cyclopentyl (2S)-4-[2-[[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

cyclopentyl (2S)-4-[2-[[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 67265090) has the molecular formula C42H50N4O8 and a molecular weight of 738.88 g/mol. Its IUPAC name is cyclopentyl (2S)-4-[2-[[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-4-[2-[[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID67265090
Molecular FormulaC42H50N4O8
Molecular Weight738.88 g/mol
Exact Mass738.36
IUPAC Namecyclopentyl (2S)-4-[2-[[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1OCC1CCCN1CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC1CCCC1
InChIInChI=1S/C42H50N4O8/c1-42(2,3)54-41(49)45-34(40(48)53-31-14-8-9-15-31)21-24-46-23-10-13-30(46)27-51-38-26-35-33(25-37(38)50-4)36(20-22-43-35)52-32-18-16-29(17-19-32)44-39(47)28-11-6-5-7-12-28/h5-7,11-12,16-20,22,25-26,30-31,34H,8-10,13-15,21,23-24,27H2,1-4H3,(H,44,47)(H,45,49)/t30?,34-/m0/s1
InChIKeyFOOVOLDYZQZUAQ-WQMUIRCLSA-N
XLogP7.90
TPSA137.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.88
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-4-[2-[[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of cyclopentyl (2S)-4-[2-[[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 67265090) is cyclopentyl (2S)-4-[2-[[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for cyclopentyl (2S)-4-[2-[[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for cyclopentyl (2S)-4-[2-[[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1OCC1CCCN1CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (2S)-4-[2-[[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is FOOVOLDYZQZUAQ-WQMUIRCLSA-N. The full InChI is InChI=1S/C42H50N4O8/c1-42(2,3)54-41(49)45-34(40(48)53-31-14-8-9-15-31)21-24-46-23-10-13-30(46)27-51-38-26-35-33(25-37(38)50-4)36(20-22-43-35)52-32-18-16-29(17-19-32)44-39(47)28-11-6-5-7-12-28/h5-7,11-12,16-20,22,25-26,30-31,34H,8-10,13-15,21,23-24,27H2,1-4H3,(H,44,47)(H,45,49)/t30?,34-/m0/s1.
What are the key properties of cyclopentyl (2S)-4-[2-[[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
cyclopentyl (2S)-4-[2-[[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 738.88 g/mol, XLogP of 7.90, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-4-[2-[[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 67265090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).