ethyl (2R)-2-[[2-oxo-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]ethyl]-propylamino]butanoate

C23H35N3O4 — CID 99795828

IUPACethyl (2R)-2-[[2-oxo-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]ethyl]-propylamino]butanoate
SMILESCCCN(CC(=O)NCc1ccc(C(=O)N2CCCC2)cc1)[C@H](CC)C(=O)OCC
InChIInChI=1S/C23H35N3O4/c1-4-13-26(20(5-2)23(29)30-6-3)17-21(27)24-16-18-9-11-19(12-10-18)22(28)25-14-7-8-15-25/h9-12,20H,4-8,13-17H2,1-3H3,(H,24,27)/t20-/m1/s1
InChIKeyYJTXCSHVLTURTR-HXUWFJFHSA-N
MW417.55 g/mol
LogP2.59
Rot. Bonds11

About ethyl (2R)-2-[[2-oxo-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]ethyl]-propylamino]butanoate

ethyl (2R)-2-[[2-oxo-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]ethyl]-propylamino]butanoate (PubChem CID 99795828) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is ethyl (2R)-2-[[2-oxo-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]ethyl]-propylamino]butanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[2-oxo-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]ethyl]-propylamino]butanoate
PubChem CID99795828
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Nameethyl (2R)-2-[[2-oxo-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]ethyl]-propylamino]butanoate
SMILESCCCN(CC(=O)NCc1ccc(C(=O)N2CCCC2)cc1)[C@H](CC)C(=O)OCC
InChIInChI=1S/C23H35N3O4/c1-4-13-26(20(5-2)23(29)30-6-3)17-21(27)24-16-18-9-11-19(12-10-18)22(28)25-14-7-8-15-25/h9-12,20H,4-8,13-17H2,1-3H3,(H,24,27)/t20-/m1/s1
InChIKeyYJTXCSHVLTURTR-HXUWFJFHSA-N
XLogP2.59
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2-bromophenyl)ethyl-propylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 60505775
2-[(4-chlorophenyl)methyl-methylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 38180894
[4-(piperidine-1-carbonyl)phenyl]methylurea
CID 51073375
2-(4-acetylpiperazin-1-yl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 32808855
6-ethoxy-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyridine-3-carboxamide
CID 47047914
3-amino-3-phenyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]propanamide
CID 119949149
1-amino-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 119694800
2-cyclopentyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide
CID 18159694
tert-butyl N-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamate
CID 8868940
3-(3-chloro-4-methylphenyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]propanamide
CID 43043546
1-(2-ethylbutyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111891073
2-(2-ethylanilino)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 29463689

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[2-oxo-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]ethyl]-propylamino]butanoate?
The IUPAC name of ethyl (2R)-2-[[2-oxo-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]ethyl]-propylamino]butanoate (CID 99795828) is ethyl (2R)-2-[[2-oxo-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]ethyl]-propylamino]butanoate.
What is the SMILES notation for ethyl (2R)-2-[[2-oxo-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]ethyl]-propylamino]butanoate?
The canonical SMILES for ethyl (2R)-2-[[2-oxo-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]ethyl]-propylamino]butanoate is CCCN(CC(=O)NCc1ccc(C(=O)N2CCCC2)cc1)[C@H](CC)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-[[2-oxo-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]ethyl]-propylamino]butanoate?
The InChIKey is YJTXCSHVLTURTR-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-4-13-26(20(5-2)23(29)30-6-3)17-21(27)24-16-18-9-11-19(12-10-18)22(28)25-14-7-8-15-25/h9-12,20H,4-8,13-17H2,1-3H3,(H,24,27)/t20-/m1/s1.
What are the key properties of ethyl (2R)-2-[[2-oxo-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]ethyl]-propylamino]butanoate?
ethyl (2R)-2-[[2-oxo-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]ethyl]-propylamino]butanoate has a molecular weight of 417.55 g/mol, XLogP of 2.59, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[2-oxo-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]ethyl]-propylamino]butanoate is sourced from PubChem (CID 99795828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).