(4S,5S)-4-(4-aminopiperidine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;[(3R)-1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate;ethyl N-[1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]carbamate

C100H100Br3Cl3N12O10S3 — CID 157194928

IUPAC(4S,5S)-4-(4-aminopiperidine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;[(3R)-1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate;ethyl N-[1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]carbamate
SMILESCCOC(=O)NC1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CNC(=O)O[C@@H]1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)C1.Cc1ccc(S[C@@]2(C(=O)N3CCC(N)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C35H36BrClN4O4S.C33H32BrClN4O4S.C32H32BrClN4O2S/c1-3-45-34(44)39-26-14-16-40(17-15-26)33(43)35(46-27-11-4-22(2)5-12-27)19-31(42)41(21-23-6-8-24(36)9-7-23)32(35)29-20-38-30-18-25(37)10-13-28(29)30;1-20-3-10-25(11-4-20)44-33(31(41)38-14-13-24(19-38)43-32(42)36-2)16-29(40)39(18-21-5-7-22(34)8-6-21)30(33)27-17-37-28-15-23(35)9-12-26(27)28;1-20-2-9-25(10-3-20)41-32(31(40)37-14-12-24(35)13-15-37)17-29(39)38(19-21-4-6-22(33)7-5-21)30(32)27-18-36-28-16-23(34)8-11-26(27)28/h4-13,18,20,26,32,38H,3,14-17,19,21H2,1-2H3,(H,39,44);3-12,15,17,24,30,37H,13-14,16,18-19H2,1-2H3,(H,36,42);2-11,16,18,24,30,36H,12-15,17,19,35H2,1H3/t32-,35-;24-,30+,33+;30-,32-/m010/s1
InChIKeyAQDCPAXPYBLDIA-SGQWCWBHSA-N
MW2072.25 g/mol
LogP21.33
Rot. Bonds21

About (4S,5S)-4-(4-aminopiperidine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;[(3R)-1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate;ethyl N-[1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]carbamate

(4S,5S)-4-(4-aminopiperidine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;[(3R)-1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate;ethyl N-[1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]carbamate (PubChem CID 157194928) has the molecular formula C100H100Br3Cl3N12O10S3 and a molecular weight of 2072.25 g/mol. Its IUPAC name is (4S,5S)-4-(4-aminopiperidine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;[(3R)-1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate;ethyl N-[1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Name(4S,5S)-4-(4-aminopiperidine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;[(3R)-1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate;ethyl N-[1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]carbamate
PubChem CID157194928
Molecular FormulaC100H100Br3Cl3N12O10S3
Molecular Weight2072.25 g/mol
Exact Mass2066.35
IUPAC Name(4S,5S)-4-(4-aminopiperidine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;[(3R)-1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate;ethyl N-[1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]carbamate
SMILESCCOC(=O)NC1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CNC(=O)O[C@@H]1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)C1.Cc1ccc(S[C@@]2(C(=O)N3CCC(N)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C35H36BrClN4O4S.C33H32BrClN4O4S.C32H32BrClN4O2S/c1-3-45-34(44)39-26-14-16-40(17-15-26)33(43)35(46-27-11-4-22(2)5-12-27)19-31(42)41(21-23-6-8-24(36)9-7-23)32(35)29-20-38-30-18-25(37)10-13-28(29)30;1-20-3-10-25(11-4-20)44-33(31(41)38-14-13-24(19-38)43-32(42)36-2)16-29(40)39(18-21-5-7-22(34)8-6-21)30(33)27-17-37-28-15-23(35)9-12-26(27)28;1-20-2-9-25(10-3-20)41-32(31(40)37-14-12-24(35)13-15-37)17-29(39)38(19-21-4-6-22(33)7-5-21)30(32)27-18-36-28-16-23(34)8-11-26(27)28/h4-13,18,20,26,32,38H,3,14-17,19,21H2,1-2H3,(H,39,44);3-12,15,17,24,30,37H,13-14,16,18-19H2,1-2H3,(H,36,42);2-11,16,18,24,30,36H,12-15,17,19,35H2,1H3/t32-,35-;24-,30+,33+;30-,32-/m010/s1
InChIKeyAQDCPAXPYBLDIA-SGQWCWBHSA-N
XLogP21.33
TPSA271.91 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002072.25
LogP ≤ 521.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze (4S,5S)-4-(4-aminopiperidine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;[(3R)-1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate;ethyl N-[1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(4-aminopiperidine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;[(3R)-1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate;ethyl N-[1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]carbamate?
The IUPAC name of (4S,5S)-4-(4-aminopiperidine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;[(3R)-1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate;ethyl N-[1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]carbamate (CID 157194928) is (4S,5S)-4-(4-aminopiperidine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;[(3R)-1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate;ethyl N-[1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]carbamate.
What is the SMILES notation for (4S,5S)-4-(4-aminopiperidine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;[(3R)-1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate;ethyl N-[1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]carbamate?
The canonical SMILES for (4S,5S)-4-(4-aminopiperidine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;[(3R)-1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate;ethyl N-[1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]carbamate is CCOC(=O)NC1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CNC(=O)O[C@@H]1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)C1.Cc1ccc(S[C@@]2(C(=O)N3CCC(N)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.
What is the InChIKey of (4S,5S)-4-(4-aminopiperidine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;[(3R)-1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate;ethyl N-[1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]carbamate?
The InChIKey is AQDCPAXPYBLDIA-SGQWCWBHSA-N. The full InChI is InChI=1S/C35H36BrClN4O4S.C33H32BrClN4O4S.C32H32BrClN4O2S/c1-3-45-34(44)39-26-14-16-40(17-15-26)33(43)35(46-27-11-4-22(2)5-12-27)19-31(42)41(21-23-6-8-24(36)9-7-23)32(35)29-20-38-30-18-25(37)10-13-28(29)30;1-20-3-10-25(11-4-20)44-33(31(41)38-14-13-24(19-38)43-32(42)36-2)16-29(40)39(18-21-5-7-22(34)8-6-21)30(33)27-17-37-28-15-23(35)9-12-26(27)28;1-20-2-9-25(10-3-20)41-32(31(40)37-14-12-24(35)13-15-37)17-29(39)38(19-21-4-6-22(33)7-5-21)30(32)27-18-36-28-16-23(34)8-11-26(27)28/h4-13,18,20,26,32,38H,3,14-17,19,21H2,1-2H3,(H,39,44);3-12,15,17,24,30,37H,13-14,16,18-19H2,1-2H3,(H,36,42);2-11,16,18,24,30,36H,12-15,17,19,35H2,1H3/t32-,35-;24-,30+,33+;30-,32-/m010/s1.
What are the key properties of (4S,5S)-4-(4-aminopiperidine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;[(3R)-1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate;ethyl N-[1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]carbamate?
(4S,5S)-4-(4-aminopiperidine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;[(3R)-1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate;ethyl N-[1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]carbamate has a molecular weight of 2072.25 g/mol, XLogP of 21.33, 21 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(4-aminopiperidine-1-carbonyl)-1-[(4-bromophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;[(3R)-1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-3-yl] N-methylcarbamate;ethyl N-[1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 157194928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).