methyl (2S)-2-[[2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]indolizine-7-carbonyl]-ethylamino]propanoate

C37H53N3O4 — CID 57334658

IUPACmethyl (2S)-2-[[2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]indolizine-7-carbonyl]-ethylamino]propanoate
SMILESCCCCc1cc2cc(C(=O)N(CC)[C@@H](C)C(=O)OC)ccn2c1C(=O)c1ccc(CCCN(CCCC)CCCC)cc1
InChIInChI=1S/C37H53N3O4/c1-7-11-16-31-26-33-27-32(36(42)39(10-4)28(5)37(43)44-6)21-25-40(33)34(31)35(41)30-19-17-29(18-20-30)15-14-24-38(22-12-8-2)23-13-9-3/h17-21,25-28H,7-16,22-24H2,1-6H3/t28-/m0/s1
InChIKeyBNQAUHNTGGDPPY-NDEPHWFRSA-N
MW603.85 g/mol
LogP7.37
Rot. Bonds19

About methyl (2S)-2-[[2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]indolizine-7-carbonyl]-ethylamino]propanoate

methyl (2S)-2-[[2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]indolizine-7-carbonyl]-ethylamino]propanoate (PubChem CID 57334658) has the molecular formula C37H53N3O4 and a molecular weight of 603.85 g/mol. Its IUPAC name is methyl (2S)-2-[[2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]indolizine-7-carbonyl]-ethylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]indolizine-7-carbonyl]-ethylamino]propanoate
PubChem CID57334658
Molecular FormulaC37H53N3O4
Molecular Weight603.85 g/mol
Exact Mass603.40
IUPAC Namemethyl (2S)-2-[[2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]indolizine-7-carbonyl]-ethylamino]propanoate
SMILESCCCCc1cc2cc(C(=O)N(CC)[C@@H](C)C(=O)OC)ccn2c1C(=O)c1ccc(CCCN(CCCC)CCCC)cc1
InChIInChI=1S/C37H53N3O4/c1-7-11-16-31-26-33-27-32(36(42)39(10-4)28(5)37(43)44-6)21-25-40(33)34(31)35(41)30-19-17-29(18-20-30)15-14-24-38(22-12-8-2)23-13-9-3/h17-21,25-28H,7-16,22-24H2,1-6H3/t28-/m0/s1
InChIKeyBNQAUHNTGGDPPY-NDEPHWFRSA-N
XLogP7.37
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.85
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]indolizine-7-carbonyl]-ethylamino]propanoate with MolForge

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Related Compounds

methane;methyl (2S)-2-[[2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]indolizine-7-carbonyl]-ethylamino]propanoate
CID 161476051
2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]-N-propan-2-yl-N-(2-propan-2-yloxyethyl)indolizine-7-carboxamide
CID 57334659
(2-butylindolizin-3-yl)-[4-[3-(dipropylamino)propyl]phenyl]methanone
CID 16733878
methyl 2-[[2-ethyl-3-[4-[3-[1-(propan-2-ylamino)cyclopentyl]propyl]benzoyl]indolizine-7-carbonyl]-propan-2-ylamino]acetate
CID 57334956
(2-butylindolizin-3-yl)-[4-[3-[cyclopropylmethyl(propyl)amino]propyl]phenyl]methanone
CID 16734134
(2-butylindolizin-3-yl)-[4-[3-[cyclopropylmethyl(propyl)amino]propyl]phenyl]methanone;hydrochloride
CID 16734133
[4-[4-(diethylamino)butyl]phenyl]-(2-propylindolizin-3-yl)methanone;hydrochloride
CID 16733875
3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-propylindolizine-7-carboxylic acid
CID 159035753
(2-butylindolizin-3-yl)-[4-[3-(propylamino)propyl]phenyl]methanone;hydrochloride
CID 16734825
2-butyl-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzoyl]indolizine-7-carboxylic acid
CID 87944839
3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-7-carboxylic acid
CID 19754424
4-butyl-N,N-diethylbenzamide
CID 60675001

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]indolizine-7-carbonyl]-ethylamino]propanoate?
The IUPAC name of methyl (2S)-2-[[2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]indolizine-7-carbonyl]-ethylamino]propanoate (CID 57334658) is methyl (2S)-2-[[2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]indolizine-7-carbonyl]-ethylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]indolizine-7-carbonyl]-ethylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]indolizine-7-carbonyl]-ethylamino]propanoate is CCCCc1cc2cc(C(=O)N(CC)[C@@H](C)C(=O)OC)ccn2c1C(=O)c1ccc(CCCN(CCCC)CCCC)cc1.
What is the InChIKey of methyl (2S)-2-[[2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]indolizine-7-carbonyl]-ethylamino]propanoate?
The InChIKey is BNQAUHNTGGDPPY-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H53N3O4/c1-7-11-16-31-26-33-27-32(36(42)39(10-4)28(5)37(43)44-6)21-25-40(33)34(31)35(41)30-19-17-29(18-20-30)15-14-24-38(22-12-8-2)23-13-9-3/h17-21,25-28H,7-16,22-24H2,1-6H3/t28-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]indolizine-7-carbonyl]-ethylamino]propanoate?
methyl (2S)-2-[[2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]indolizine-7-carbonyl]-ethylamino]propanoate has a molecular weight of 603.85 g/mol, XLogP of 7.37, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]indolizine-7-carbonyl]-ethylamino]propanoate is sourced from PubChem (CID 57334658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).