N-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-(4-hydroxybutyl)piperazine-1-carboxamide;[2-[4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]azanium;chloride

C104H111Cl7N16O10S3 — CID 158437705

IUPACN-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-(4-hydroxybutyl)piperazine-1-carboxamide;[2-[4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]azanium;chloride
SMILESCc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)C[NH3+])CC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)NCCCCO)CC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)NCCCN)CC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.[Cl-]
InChIInChI=1S/C36H39Cl2N5O4S.C35H38Cl2N6O3S.C33H33Cl2N5O3S.ClH/c1-24-4-11-28(12-5-24)48-36(34(46)41-15-17-42(18-16-41)35(47)39-14-2-3-19-44)21-32(45)43(23-25-6-8-26(37)9-7-25)33(36)30-22-40-31-20-27(38)10-13-29(30)31;1-23-3-10-27(11-4-23)47-35(33(45)41-15-17-42(18-16-41)34(46)39-14-2-13-38)20-31(44)43(22-24-5-7-25(36)8-6-24)32(35)29-21-40-30-19-26(37)9-12-28(29)30;1-21-2-9-25(10-3-21)44-33(32(43)39-14-12-38(13-15-39)30(42)18-36)17-29(41)40(20-22-4-6-23(34)7-5-22)31(33)27-19-37-28-16-24(35)8-11-26(27)28;/h4-13,20,22,33,40,44H,2-3,14-19,21,23H2,1H3,(H,39,47);3-12,19,21,32,40H,2,13-18,20,22,38H2,1H3,(H,39,46);2-11,16,19,31,37H,12-15,17-18,20,36H2,1H3;1H/t33-,36-;32-,35-;31-,33-;/m000./s1
InChIKeyWAPFLTJNKQNKPM-JBJXLWIBSA-N
MW2089.51 g/mol
LogP14.11
Rot. Bonds26

About N-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-(4-hydroxybutyl)piperazine-1-carboxamide;[2-[4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]azanium;chloride

N-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-(4-hydroxybutyl)piperazine-1-carboxamide;[2-[4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]azanium;chloride (PubChem CID 158437705) has the molecular formula C104H111Cl7N16O10S3 and a molecular weight of 2089.51 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-(4-hydroxybutyl)piperazine-1-carboxamide;[2-[4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]azanium;chloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-(4-hydroxybutyl)piperazine-1-carboxamide;[2-[4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]azanium;chloride
PubChem CID158437705
Molecular FormulaC104H111Cl7N16O10S3
Molecular Weight2089.51 g/mol
Exact Mass2084.57
IUPAC NameN-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-(4-hydroxybutyl)piperazine-1-carboxamide;[2-[4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]azanium;chloride
SMILESCc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)C[NH3+])CC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)NCCCCO)CC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)NCCCN)CC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.[Cl-]
InChIInChI=1S/C36H39Cl2N5O4S.C35H38Cl2N6O3S.C33H33Cl2N5O3S.ClH/c1-24-4-11-28(12-5-24)48-36(34(46)41-15-17-42(18-16-41)35(47)39-14-2-3-19-44)21-32(45)43(23-25-6-8-26(37)9-7-25)33(36)30-22-40-31-20-27(38)10-13-29(30)31;1-23-3-10-27(11-4-23)47-35(33(45)41-15-17-42(18-16-41)34(46)39-14-2-13-38)20-31(44)43(22-24-5-7-25(36)8-6-24)32(35)29-21-40-30-19-26(37)9-12-28(29)30;1-21-2-9-25(10-3-21)44-33(32(43)39-14-12-38(13-15-39)30(42)18-36)17-29(41)40(20-22-4-6-23(34)7-5-22)31(33)27-19-37-28-16-24(35)8-11-26(27)28;/h4-13,20,22,33,40,44H,2-3,14-19,21,23H2,1H3,(H,39,47);3-12,19,21,32,40H,2,13-18,20,22,38H2,1H3,(H,39,46);2-11,16,19,31,37H,12-15,17-18,20,36H2,1H3;1H/t33-,36-;32-,35-;31-,33-;/m000./s1
InChIKeyWAPFLTJNKQNKPM-JBJXLWIBSA-N
XLogP14.11
TPSA328.11 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002089.51
LogP ≤ 514.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-(4-hydroxybutyl)piperazine-1-carboxamide;[2-[4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]azanium;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-(4-hydroxybutyl)piperazine-1-carboxamide;[2-[4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]azanium;chloride?
The IUPAC name of N-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-(4-hydroxybutyl)piperazine-1-carboxamide;[2-[4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]azanium;chloride (CID 158437705) is N-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-(4-hydroxybutyl)piperazine-1-carboxamide;[2-[4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]azanium;chloride.
What is the SMILES notation for N-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-(4-hydroxybutyl)piperazine-1-carboxamide;[2-[4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]azanium;chloride?
The canonical SMILES for N-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-(4-hydroxybutyl)piperazine-1-carboxamide;[2-[4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]azanium;chloride is Cc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)C[NH3+])CC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)NCCCCO)CC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)NCCCN)CC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.[Cl-].
What is the InChIKey of N-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-(4-hydroxybutyl)piperazine-1-carboxamide;[2-[4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]azanium;chloride?
The InChIKey is WAPFLTJNKQNKPM-JBJXLWIBSA-N. The full InChI is InChI=1S/C36H39Cl2N5O4S.C35H38Cl2N6O3S.C33H33Cl2N5O3S.ClH/c1-24-4-11-28(12-5-24)48-36(34(46)41-15-17-42(18-16-41)35(47)39-14-2-3-19-44)21-32(45)43(23-25-6-8-26(37)9-7-25)33(36)30-22-40-31-20-27(38)10-13-29(30)31;1-23-3-10-27(11-4-23)47-35(33(45)41-15-17-42(18-16-41)34(46)39-14-2-13-38)20-31(44)43(22-24-5-7-25(36)8-6-24)32(35)29-21-40-30-19-26(37)9-12-28(29)30;1-21-2-9-25(10-3-21)44-33(32(43)39-14-12-38(13-15-39)30(42)18-36)17-29(41)40(20-22-4-6-23(34)7-5-22)31(33)27-19-37-28-16-24(35)8-11-26(27)28;/h4-13,20,22,33,40,44H,2-3,14-19,21,23H2,1H3,(H,39,47);3-12,19,21,32,40H,2,13-18,20,22,38H2,1H3,(H,39,46);2-11,16,19,31,37H,12-15,17-18,20,36H2,1H3;1H/t33-,36-;32-,35-;31-,33-;/m000./s1.
What are the key properties of N-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-(4-hydroxybutyl)piperazine-1-carboxamide;[2-[4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]azanium;chloride?
N-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-(4-hydroxybutyl)piperazine-1-carboxamide;[2-[4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]azanium;chloride has a molecular weight of 2089.51 g/mol, XLogP of 14.11, 26 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-(4-hydroxybutyl)piperazine-1-carboxamide;[2-[4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]azanium;chloride is sourced from PubChem (CID 158437705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).