N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide

C36H40BrClN6O4S — CID 59249799

IUPACN-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide
SMILESCc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)NCCOCCN)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C36H40BrClN6O4S/c1-24-2-9-28(10-3-24)49-36(34(46)42-14-16-43(17-15-42)35(47)40-13-19-48-18-12-39)21-32(45)44(23-25-4-6-26(37)7-5-25)33(36)30-22-41-31-20-27(38)8-11-29(30)31/h2-11,20,22,33,41H,12-19,21,23,39H2,1H3,(H,40,47)/t33-,36-/m0/s1
InChIKeyZYELSZZMGZBHCQ-JUKUECOXSA-N
MW768.18 g/mol
LogP5.73
Rot. Bonds11

About N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide

N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide (PubChem CID 59249799) has the molecular formula C36H40BrClN6O4S and a molecular weight of 768.18 g/mol. Its IUPAC name is N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide
PubChem CID59249799
Molecular FormulaC36H40BrClN6O4S
Molecular Weight768.18 g/mol
Exact Mass766.17
IUPAC NameN-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide
SMILESCc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)NCCOCCN)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C36H40BrClN6O4S/c1-24-2-9-28(10-3-24)49-36(34(46)42-14-16-43(17-15-42)35(47)40-13-19-48-18-12-39)21-32(45)44(23-25-4-6-26(37)7-5-25)33(36)30-22-41-31-20-27(38)8-11-29(30)31/h2-11,20,22,33,41H,12-19,21,23,39H2,1H3,(H,40,47)/t33-,36-/m0/s1
InChIKeyZYELSZZMGZBHCQ-JUKUECOXSA-N
XLogP5.73
TPSA124.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.18
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide?
The IUPAC name of N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide (CID 59249799) is N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide?
The canonical SMILES for N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide is Cc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)NCCOCCN)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.
What is the InChIKey of N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide?
The InChIKey is ZYELSZZMGZBHCQ-JUKUECOXSA-N. The full InChI is InChI=1S/C36H40BrClN6O4S/c1-24-2-9-28(10-3-24)49-36(34(46)42-14-16-43(17-15-42)35(47)40-13-19-48-18-12-39)21-32(45)44(23-25-4-6-26(37)7-5-25)33(36)30-22-41-31-20-27(38)8-11-29(30)31/h2-11,20,22,33,41H,12-19,21,23,39H2,1H3,(H,40,47)/t33-,36-/m0/s1.
What are the key properties of N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide?
N-[2-(2-aminoethoxy)ethyl]-4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide has a molecular weight of 768.18 g/mol, XLogP of 5.73, 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-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 59249799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).