methyl 2-[[2-ethyl-3-[4-[3-[1-(propan-2-ylamino)cyclopentyl]propyl]benzoyl]indolizine-7-carbonyl]-propan-2-ylamino]acetate

C35H47N3O4 — CID 57334956

IUPACmethyl 2-[[2-ethyl-3-[4-[3-[1-(propan-2-ylamino)cyclopentyl]propyl]benzoyl]indolizine-7-carbonyl]-propan-2-ylamino]acetate
SMILESCCc1cc2cc(C(=O)N(CC(=O)OC)C(C)C)ccn2c1C(=O)c1ccc(CCCC2(NC(C)C)CCCC2)cc1
InChIInChI=1S/C35H47N3O4/c1-7-27-21-30-22-29(34(41)38(25(4)5)23-31(39)42-6)16-20-37(30)32(27)33(40)28-14-12-26(13-15-28)11-10-19-35(36-24(2)3)17-8-9-18-35/h12-16,20-22,24-25,36H,7-11,17-19,23H2,1-6H3
InChIKeyZGEUMFIWTKCFSI-UHFFFAOYSA-N
MW573.78 g/mol
LogP6.39
Rot. Bonds13

About methyl 2-[[2-ethyl-3-[4-[3-[1-(propan-2-ylamino)cyclopentyl]propyl]benzoyl]indolizine-7-carbonyl]-propan-2-ylamino]acetate

methyl 2-[[2-ethyl-3-[4-[3-[1-(propan-2-ylamino)cyclopentyl]propyl]benzoyl]indolizine-7-carbonyl]-propan-2-ylamino]acetate (PubChem CID 57334956) has the molecular formula C35H47N3O4 and a molecular weight of 573.78 g/mol. Its IUPAC name is methyl 2-[[2-ethyl-3-[4-[3-[1-(propan-2-ylamino)cyclopentyl]propyl]benzoyl]indolizine-7-carbonyl]-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-ethyl-3-[4-[3-[1-(propan-2-ylamino)cyclopentyl]propyl]benzoyl]indolizine-7-carbonyl]-propan-2-ylamino]acetate
PubChem CID57334956
Molecular FormulaC35H47N3O4
Molecular Weight573.78 g/mol
Exact Mass573.36
IUPAC Namemethyl 2-[[2-ethyl-3-[4-[3-[1-(propan-2-ylamino)cyclopentyl]propyl]benzoyl]indolizine-7-carbonyl]-propan-2-ylamino]acetate
SMILESCCc1cc2cc(C(=O)N(CC(=O)OC)C(C)C)ccn2c1C(=O)c1ccc(CCCC2(NC(C)C)CCCC2)cc1
InChIInChI=1S/C35H47N3O4/c1-7-27-21-30-22-29(34(41)38(25(4)5)23-31(39)42-6)16-20-37(30)32(27)33(40)28-14-12-26(13-15-28)11-10-19-35(36-24(2)3)17-8-9-18-35/h12-16,20-22,24-25,36H,7-11,17-19,23H2,1-6H3
InChIKeyZGEUMFIWTKCFSI-UHFFFAOYSA-N
XLogP6.39
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.78
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-ethyl-3-[4-[3-[1-(propan-2-ylamino)cyclopentyl]propyl]benzoyl]indolizine-7-carbonyl]-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[[2-ethyl-3-[4-[3-[1-(propan-2-ylamino)cyclopentyl]propyl]benzoyl]indolizine-7-carbonyl]-propan-2-ylamino]acetate (CID 57334956) is methyl 2-[[2-ethyl-3-[4-[3-[1-(propan-2-ylamino)cyclopentyl]propyl]benzoyl]indolizine-7-carbonyl]-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[[2-ethyl-3-[4-[3-[1-(propan-2-ylamino)cyclopentyl]propyl]benzoyl]indolizine-7-carbonyl]-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[[2-ethyl-3-[4-[3-[1-(propan-2-ylamino)cyclopentyl]propyl]benzoyl]indolizine-7-carbonyl]-propan-2-ylamino]acetate is CCc1cc2cc(C(=O)N(CC(=O)OC)C(C)C)ccn2c1C(=O)c1ccc(CCCC2(NC(C)C)CCCC2)cc1.
What is the InChIKey of methyl 2-[[2-ethyl-3-[4-[3-[1-(propan-2-ylamino)cyclopentyl]propyl]benzoyl]indolizine-7-carbonyl]-propan-2-ylamino]acetate?
The InChIKey is ZGEUMFIWTKCFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O4/c1-7-27-21-30-22-29(34(41)38(25(4)5)23-31(39)42-6)16-20-37(30)32(27)33(40)28-14-12-26(13-15-28)11-10-19-35(36-24(2)3)17-8-9-18-35/h12-16,20-22,24-25,36H,7-11,17-19,23H2,1-6H3.
What are the key properties of methyl 2-[[2-ethyl-3-[4-[3-[1-(propan-2-ylamino)cyclopentyl]propyl]benzoyl]indolizine-7-carbonyl]-propan-2-ylamino]acetate?
methyl 2-[[2-ethyl-3-[4-[3-[1-(propan-2-ylamino)cyclopentyl]propyl]benzoyl]indolizine-7-carbonyl]-propan-2-ylamino]acetate has a molecular weight of 573.78 g/mol, XLogP of 6.39, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-ethyl-3-[4-[3-[1-(propan-2-ylamino)cyclopentyl]propyl]benzoyl]indolizine-7-carbonyl]-propan-2-ylamino]acetate is sourced from PubChem (CID 57334956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).