(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide;(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-[4-(2-oxo-3H-pyrrolo[3,2-b]pyridin-1-yl)piperidin-1-yl]butanamide;(2S)-N-[(2S)-3-(1-ethylpiperidin-4-yl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanamide;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide

C175H214Br4N30O18 — CID 159725873

IUPAC(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide;(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-[4-(2-oxo-3H-pyrrolo[3,2-b]pyridin-1-yl)piperidin-1-yl]butanamide;(2S)-N-[(2S)-3-(1-ethylpiperidin-4-yl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanamide;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide
SMILESCCN1CCC(C[C@H](NC(=O)[C@H](CC(=O)N2CCC(C3=Cc4ccccc4CC3=O)CC2)Cc2cc(C)c3c(c2)C=NC3)C(=O)N2CCN(c3ccncc3)CC2)CC1.Cc1cc(C[C@@H](CC(=O)N2CCC(N3Cc4ccccc4CC3=O)CC2)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(c3ccncc3)CC2)cc2c1CN=C2.O=C(N[C@@H](CC1CCNCC1)C(=O)N1CCN(c2ccncc2)CC1)[C@H](CC(=O)N1CCC(N2C(=O)Cc3ncccc32)CC1)Cc1cc(Br)c(O)c(Br)c1.O=C(N[C@@H](CC1CCNCC1)C(=O)N1CCN(c2ccncc2)CC1)[C@H](CC(=O)N1CCC(N2Cc3ccccc3CC2=O)CC1)Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C48H59N7O4.C45H56N8O4.C42H51Br2N7O5.C40H48Br2N8O5/c1-3-52-16-10-34(11-17-52)27-44(48(59)55-22-20-53(21-23-55)41-8-14-49-15-9-41)51-47(58)39(25-35-24-33(2)43-32-50-31-40(43)26-35)30-46(57)54-18-12-36(13-19-54)42-28-37-6-4-5-7-38(37)29-45(42)56;1-31-22-33(24-37-28-48-29-40(31)37)23-36(27-42(54)51-16-10-39(11-17-51)53-30-35-5-3-2-4-34(35)26-43(53)55)44(56)49-41(25-32-6-12-46-13-7-32)45(57)52-20-18-50(19-21-52)38-8-14-47-15-9-38;43-35-22-29(23-36(44)40(35)54)21-32(26-38(52)49-15-9-34(10-16-49)51-27-31-4-2-1-3-30(31)25-39(51)53)41(55)47-37(24-28-5-11-45-12-6-28)42(56)50-19-17-48(18-20-50)33-7-13-46-14-8-33;41-31-21-27(22-32(42)38(31)53)20-28(24-36(51)48-14-7-30(8-15-48)50-35-2-1-9-45-33(35)25-37(50)52)39(54)46-34(23-26-3-10-43-11-4-26)40(55)49-18-16-47(17-19-49)29-5-12-44-13-6-29/h4-9,14-15,24,26,28,31,34,36,39,44H,3,10-13,16-23,25,27,29-30,32H2,1-2H3,(H,51,58);2-5,8-9,14-15,22,24,28,32,36,39,41,46H,6-7,10-13,16-21,23,25-27,29-30H2,1H3,(H,49,56);1-4,7-8,13-14,22-23,28,32,34,37,45,54H,5-6,9-12,15-21,24-27H2,(H,47,55);1-2,5-6,9,12-13,21-22,26,28,30,34,43,53H,3-4,7-8,10-11,14-20,23-25H2,(H,46,54)/t39-,44-;36-,41-;32-,37-;28-,34-/m0000/s1
InChIKeyNAPWQOOXFUYZAO-VJFAWKNRSA-N
MW3345.44 g/mol
LogP17.66
Rot. Bonds45

About (2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide;(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-[4-(2-oxo-3H-pyrrolo[3,2-b]pyridin-1-yl)piperidin-1-yl]butanamide;(2S)-N-[(2S)-3-(1-ethylpiperidin-4-yl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanamide;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide

(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide;(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-[4-(2-oxo-3H-pyrrolo[3,2-b]pyridin-1-yl)piperidin-1-yl]butanamide;(2S)-N-[(2S)-3-(1-ethylpiperidin-4-yl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanamide;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide (PubChem CID 159725873) has the molecular formula C175H214Br4N30O18 and a molecular weight of 3345.44 g/mol. Its IUPAC name is (2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide;(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-[4-(2-oxo-3H-pyrrolo[3,2-b]pyridin-1-yl)piperidin-1-yl]butanamide;(2S)-N-[(2S)-3-(1-ethylpiperidin-4-yl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanamide;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide;(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-[4-(2-oxo-3H-pyrrolo[3,2-b]pyridin-1-yl)piperidin-1-yl]butanamide;(2S)-N-[(2S)-3-(1-ethylpiperidin-4-yl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanamide;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide
PubChem CID159725873
Molecular FormulaC175H214Br4N30O18
Molecular Weight3345.44 g/mol
Exact Mass3339.35
IUPAC Name(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide;(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-[4-(2-oxo-3H-pyrrolo[3,2-b]pyridin-1-yl)piperidin-1-yl]butanamide;(2S)-N-[(2S)-3-(1-ethylpiperidin-4-yl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanamide;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide
SMILESCCN1CCC(C[C@H](NC(=O)[C@H](CC(=O)N2CCC(C3=Cc4ccccc4CC3=O)CC2)Cc2cc(C)c3c(c2)C=NC3)C(=O)N2CCN(c3ccncc3)CC2)CC1.Cc1cc(C[C@@H](CC(=O)N2CCC(N3Cc4ccccc4CC3=O)CC2)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(c3ccncc3)CC2)cc2c1CN=C2.O=C(N[C@@H](CC1CCNCC1)C(=O)N1CCN(c2ccncc2)CC1)[C@H](CC(=O)N1CCC(N2C(=O)Cc3ncccc32)CC1)Cc1cc(Br)c(O)c(Br)c1.O=C(N[C@@H](CC1CCNCC1)C(=O)N1CCN(c2ccncc2)CC1)[C@H](CC(=O)N1CCC(N2Cc3ccccc3CC2=O)CC1)Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C48H59N7O4.C45H56N8O4.C42H51Br2N7O5.C40H48Br2N8O5/c1-3-52-16-10-34(11-17-52)27-44(48(59)55-22-20-53(21-23-55)41-8-14-49-15-9-41)51-47(58)39(25-35-24-33(2)43-32-50-31-40(43)26-35)30-46(57)54-18-12-36(13-19-54)42-28-37-6-4-5-7-38(37)29-45(42)56;1-31-22-33(24-37-28-48-29-40(31)37)23-36(27-42(54)51-16-10-39(11-17-51)53-30-35-5-3-2-4-34(35)26-43(53)55)44(56)49-41(25-32-6-12-46-13-7-32)45(57)52-20-18-50(19-21-52)38-8-14-47-15-9-38;43-35-22-29(23-36(44)40(35)54)21-32(26-38(52)49-15-9-34(10-16-49)51-27-31-4-2-1-3-30(31)25-39(51)53)41(55)47-37(24-28-5-11-45-12-6-28)42(56)50-19-17-48(18-20-50)33-7-13-46-14-8-33;41-31-21-27(22-32(42)38(31)53)20-28(24-36(51)48-14-7-30(8-15-48)50-35-2-1-9-45-33(35)25-37(50)52)39(54)46-34(23-26-3-10-43-11-4-26)40(55)49-18-16-47(17-19-49)29-5-12-44-13-6-29/h4-9,14-15,24,26,28,31,34,36,39,44H,3,10-13,16-23,25,27,29-30,32H2,1-2H3,(H,51,58);2-5,8-9,14-15,22,24,28,32,36,39,41,46H,6-7,10-13,16-21,23,25-27,29-30H2,1H3,(H,49,56);1-4,7-8,13-14,22-23,28,32,34,37,45,54H,5-6,9-12,15-21,24-27H2,(H,47,55);1-2,5-6,9,12-13,21-22,26,28,30,34,43,53H,3-4,7-8,10-11,14-20,23-25H2,(H,46,54)/t39-,44-;36-,41-;32-,37-;28-,34-/m0000/s1
InChIKeyNAPWQOOXFUYZAO-VJFAWKNRSA-N
XLogP17.66
TPSA538.80 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds45
Heavy Atoms227
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003345.44
LogP ≤ 517.66
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

Analyze (2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide;(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-[4-(2-oxo-3H-pyrrolo[3,2-b]pyridin-1-yl)piperidin-1-yl]butanamide;(2S)-N-[(2S)-3-(1-ethylpiperidin-4-yl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanamide;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide
CID 159725875
N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-4-(3-oxo-4H-naphthalen-2-yl)piperidine-1-carboxamide
CID 152861272
(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-1-[4-[4-(5-methyl-4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butane-1,4-dione;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]-1-[4-[4-(4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]butane-1,4-dione;5-[1-[1-[(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-4-yl]-4H-pyrazole-3-carboxylic acid
CID 159183246
(2R)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione
CID 22945578
N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 135347452
N-[(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide
CID 135347330
2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-N-[1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]propanamide;4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbaldehyde
CID 142441114
(2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[methanesulfonamido-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methylidene]amino]propanamide
CID 87592251
N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3,4-dihydroquinazolin-1-yl)piperidine-1-carboxamide
CID 22945370
3-[4-[(2S)-2-[[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]-3-oxopropanoic acid
CID 142441066
N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 22945387
N-[(2S)-1-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
CID 135347360

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide;(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-[4-(2-oxo-3H-pyrrolo[3,2-b]pyridin-1-yl)piperidin-1-yl]butanamide;(2S)-N-[(2S)-3-(1-ethylpiperidin-4-yl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanamide;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide?
The IUPAC name of (2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide;(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-[4-(2-oxo-3H-pyrrolo[3,2-b]pyridin-1-yl)piperidin-1-yl]butanamide;(2S)-N-[(2S)-3-(1-ethylpiperidin-4-yl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanamide;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide (CID 159725873) is (2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide;(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-[4-(2-oxo-3H-pyrrolo[3,2-b]pyridin-1-yl)piperidin-1-yl]butanamide;(2S)-N-[(2S)-3-(1-ethylpiperidin-4-yl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanamide;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide;(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-[4-(2-oxo-3H-pyrrolo[3,2-b]pyridin-1-yl)piperidin-1-yl]butanamide;(2S)-N-[(2S)-3-(1-ethylpiperidin-4-yl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanamide;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide;(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-[4-(2-oxo-3H-pyrrolo[3,2-b]pyridin-1-yl)piperidin-1-yl]butanamide;(2S)-N-[(2S)-3-(1-ethylpiperidin-4-yl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanamide;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide is CCN1CCC(C[C@H](NC(=O)[C@H](CC(=O)N2CCC(C3=Cc4ccccc4CC3=O)CC2)Cc2cc(C)c3c(c2)C=NC3)C(=O)N2CCN(c3ccncc3)CC2)CC1.Cc1cc(C[C@@H](CC(=O)N2CCC(N3Cc4ccccc4CC3=O)CC2)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(c3ccncc3)CC2)cc2c1CN=C2.O=C(N[C@@H](CC1CCNCC1)C(=O)N1CCN(c2ccncc2)CC1)[C@H](CC(=O)N1CCC(N2C(=O)Cc3ncccc32)CC1)Cc1cc(Br)c(O)c(Br)c1.O=C(N[C@@H](CC1CCNCC1)C(=O)N1CCN(c2ccncc2)CC1)[C@H](CC(=O)N1CCC(N2Cc3ccccc3CC2=O)CC1)Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of (2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide;(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-[4-(2-oxo-3H-pyrrolo[3,2-b]pyridin-1-yl)piperidin-1-yl]butanamide;(2S)-N-[(2S)-3-(1-ethylpiperidin-4-yl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanamide;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide?
The InChIKey is NAPWQOOXFUYZAO-VJFAWKNRSA-N. The full InChI is InChI=1S/C48H59N7O4.C45H56N8O4.C42H51Br2N7O5.C40H48Br2N8O5/c1-3-52-16-10-34(11-17-52)27-44(48(59)55-22-20-53(21-23-55)41-8-14-49-15-9-41)51-47(58)39(25-35-24-33(2)43-32-50-31-40(43)26-35)30-46(57)54-18-12-36(13-19-54)42-28-37-6-4-5-7-38(37)29-45(42)56;1-31-22-33(24-37-28-48-29-40(31)37)23-36(27-42(54)51-16-10-39(11-17-51)53-30-35-5-3-2-4-34(35)26-43(53)55)44(56)49-41(25-32-6-12-46-13-7-32)45(57)52-20-18-50(19-21-52)38-8-14-47-15-9-38;43-35-22-29(23-36(44)40(35)54)21-32(26-38(52)49-15-9-34(10-16-49)51-27-31-4-2-1-3-30(31)25-39(51)53)41(55)47-37(24-28-5-11-45-12-6-28)42(56)50-19-17-48(18-20-50)33-7-13-46-14-8-33;41-31-21-27(22-32(42)38(31)53)20-28(24-36(51)48-14-7-30(8-15-48)50-35-2-1-9-45-33(35)25-37(50)52)39(54)46-34(23-26-3-10-43-11-4-26)40(55)49-18-16-47(17-19-49)29-5-12-44-13-6-29/h4-9,14-15,24,26,28,31,34,36,39,44H,3,10-13,16-23,25,27,29-30,32H2,1-2H3,(H,51,58);2-5,8-9,14-15,22,24,28,32,36,39,41,46H,6-7,10-13,16-21,23,25-27,29-30H2,1H3,(H,49,56);1-4,7-8,13-14,22-23,28,32,34,37,45,54H,5-6,9-12,15-21,24-27H2,(H,47,55);1-2,5-6,9,12-13,21-22,26,28,30,34,43,53H,3-4,7-8,10-11,14-20,23-25H2,(H,46,54)/t39-,44-;36-,41-;32-,37-;28-,34-/m0000/s1.
What are the key properties of (2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide;(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-[4-(2-oxo-3H-pyrrolo[3,2-b]pyridin-1-yl)piperidin-1-yl]butanamide;(2S)-N-[(2S)-3-(1-ethylpiperidin-4-yl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanamide;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide?
(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide;(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-[4-(2-oxo-3H-pyrrolo[3,2-b]pyridin-1-yl)piperidin-1-yl]butanamide;(2S)-N-[(2S)-3-(1-ethylpiperidin-4-yl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanamide;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide has a molecular weight of 3345.44 g/mol, XLogP of 17.66, 45 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide;(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-[4-(2-oxo-3H-pyrrolo[3,2-b]pyridin-1-yl)piperidin-1-yl]butanamide;(2S)-N-[(2S)-3-(1-ethylpiperidin-4-yl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanamide;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide is sourced from PubChem (CID 159725873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).