N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxamide

C35H37Cl2FN6O4S — CID 59249862

IUPACN-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxamide
SMILESNCCOCCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C35H37Cl2FN6O4S/c36-24-7-8-26-27(21-41-30(26)19-24)32-35(49-25-4-2-1-3-5-25,20-31(45)44(32)22-23-6-9-28(37)29(38)18-23)33(46)42-12-14-43(15-13-42)34(47)40-11-17-48-16-10-39/h1-9,18-19,21,32,41H,10-17,20,22,39H2,(H,40,47)/t32-,35-/m0/s1
InChIKeyWQPARNUXEDEXAG-SHUZPENHSA-N
MW727.69 g/mol
LogP5.45
Rot. Bonds11

About N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxamide

N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxamide (PubChem CID 59249862) has the molecular formula C35H37Cl2FN6O4S and a molecular weight of 727.69 g/mol. Its IUPAC name is N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxamide
PubChem CID59249862
Molecular FormulaC35H37Cl2FN6O4S
Molecular Weight727.69 g/mol
Exact Mass726.20
IUPAC NameN-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxamide
SMILESNCCOCCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C35H37Cl2FN6O4S/c36-24-7-8-26-27(21-41-30(26)19-24)32-35(49-25-4-2-1-3-5-25,20-31(45)44(32)22-23-6-9-28(37)29(38)18-23)33(46)42-12-14-43(15-13-42)34(47)40-11-17-48-16-10-39/h1-9,18-19,21,32,41H,10-17,20,22,39H2,(H,40,47)/t32-,35-/m0/s1
InChIKeyWQPARNUXEDEXAG-SHUZPENHSA-N
XLogP5.45
TPSA124.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.69
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxamide?
The IUPAC name of N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxamide (CID 59249862) is N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxamide?
The canonical SMILES for N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxamide is NCCOCCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.
What is the InChIKey of N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxamide?
The InChIKey is WQPARNUXEDEXAG-SHUZPENHSA-N. The full InChI is InChI=1S/C35H37Cl2FN6O4S/c36-24-7-8-26-27(21-41-30(26)19-24)32-35(49-25-4-2-1-3-5-25,20-31(45)44(32)22-23-6-9-28(37)29(38)18-23)33(46)42-12-14-43(15-13-42)34(47)40-11-17-48-16-10-39/h1-9,18-19,21,32,41H,10-17,20,22,39H2,(H,40,47)/t32-,35-/m0/s1.
What are the key properties of N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxamide?
N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxamide has a molecular weight of 727.69 g/mol, XLogP of 5.45, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 59249862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).