(2R,5S)-5-[[(5R)-5-[[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S,5S)-10-amino-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6S)-5-[[(2R,5S)-5-amino-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-methyl-4-oxo-2-propan-2-yloctanoyl]amino]-4,8-dioxo-2-(sulfanylmethyl)octanoyl]amino]-2-(hydroxymethyl)-10-imino-4-oxodecanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxo-6-sulfanylhexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenylhexanoic acid;(Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine;4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate

C190H261Cl2N23O38S3 — CID 158439146

IUPAC(2R,5S)-5-[[(5R)-5-[[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S,5S)-10-amino-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6S)-5-[[(2R,5S)-5-amino-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-methyl-4-oxo-2-propan-2-yloctanoyl]amino]-4,8-dioxo-2-(sulfanylmethyl)octanoyl]amino]-2-(hydroxymethyl)-10-imino-4-oxodecanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxo-6-sulfanylhexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenylhexanoic acid;(Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine;4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
SMILESC=C1C(=O)OC(CCCCCCCC)C1C(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1.Nc1nc(N)c(-c2ccc(NCc3ccc(Cl)cc3)cc2)c(COCc2ccccc2)n1.O=C(O)/C=C\C(=O)O.[H]/N=C(\N)CCCC[C@H](NC(=O)[C@H](CS)CC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)C(C)C)C(=O)C[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)C[C@@H](CO)C(=O)N[C@@H](CS)C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C
InChIInChI=1S/C86H133N15O23S2.C36H54O3.C25H24ClN5O.C25H24ClN3O3S.C14H22O4.C4H4O4/c1-9-49(8)77(101-78(116)52(18-15-31-93-86(91)92)36-67(107)60(87)32-46(2)3)71(111)40-59(47(4)5)82(120)97-62(25-28-73(90)112)69(109)39-56(44-125)81(119)96-61(19-13-14-20-72(88)89)68(108)38-55(43-103)80(118)100-76(48(6)7)84(122)98-63(26-30-75(114)115)83(121)94-41-58(105)35-54(42-102)79(117)99-65(45-126)66(106)27-29-74(113)95-64(34-50-16-11-10-12-17-50)70(110)37-53(85(123)124)33-51-21-23-57(104)24-22-51;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(38)39-29-20-22-30-28(27-29)19-21-32-31(30)25-26-36(2)33(32)23-24-34(36)37;26-20-10-6-17(7-11-20)14-29-21-12-8-19(9-13-21)23-22(30-25(28)31-24(23)27)16-32-15-18-4-2-1-3-5-18;1-31-22-14-19(8-9-21(22)32-13-12-28-10-2-3-11-28)29-16-27-20-15-23(33-24(20)25(29)30)17-4-6-18(26)7-5-17;1-3-4-5-6-7-8-9-11-12(13(15)16)10(2)14(17)18-11;5-3(6)1-2-4(7)8/h10-12,16-17,21-24,46-49,52-56,59-65,76-77,102-104,125-126H,9,13-15,18-20,25-45,87H2,1-8H3,(H3,88,89)(H2,90,112)(H,94,121)(H,95,113)(H,96,119)(H,97,120)(H,98,122)(H,99,117)(H,100,118)(H,101,116)(H,114,115)(H,123,124)(H4,91,92,93);10-11,20,22,27,31-33H,3-9,12-19,21,23-26H2,1-2H3;1-13,29H,14-16H2,(H4,27,28,30,31);4-9,14-16H,2-3,10-13H2,1H3;11-12H,2-9H2,1H3,(H,15,16);1-2H,(H,5,6)(H,7,8)/b;11-10-;;;;2-1-/t49-,52+,53+,54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,76-,77-;31-,32-,33+,36+;;;;/m01..../s1
InChIKeyILBKYHPMMSTSIW-YLDSQHRUSA-N
MW3642.41 g/mol
LogP24.06
Rot. Bonds108

About (2R,5S)-5-[[(5R)-5-[[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S,5S)-10-amino-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6S)-5-[[(2R,5S)-5-amino-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-methyl-4-oxo-2-propan-2-yloctanoyl]amino]-4,8-dioxo-2-(sulfanylmethyl)octanoyl]amino]-2-(hydroxymethyl)-10-imino-4-oxodecanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxo-6-sulfanylhexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenylhexanoic acid;(Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine;4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate

(2R,5S)-5-[[(5R)-5-[[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S,5S)-10-amino-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6S)-5-[[(2R,5S)-5-amino-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-methyl-4-oxo-2-propan-2-yloctanoyl]amino]-4,8-dioxo-2-(sulfanylmethyl)octanoyl]amino]-2-(hydroxymethyl)-10-imino-4-oxodecanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxo-6-sulfanylhexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenylhexanoic acid;(Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine;4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate (PubChem CID 158439146) has the molecular formula C190H261Cl2N23O38S3 and a molecular weight of 3642.41 g/mol. Its IUPAC name is (2R,5S)-5-[[(5R)-5-[[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S,5S)-10-amino-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6S)-5-[[(2R,5S)-5-amino-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-methyl-4-oxo-2-propan-2-yloctanoyl]amino]-4,8-dioxo-2-(sulfanylmethyl)octanoyl]amino]-2-(hydroxymethyl)-10-imino-4-oxodecanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxo-6-sulfanylhexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenylhexanoic acid;(Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine;4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name(2R,5S)-5-[[(5R)-5-[[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S,5S)-10-amino-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6S)-5-[[(2R,5S)-5-amino-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-methyl-4-oxo-2-propan-2-yloctanoyl]amino]-4,8-dioxo-2-(sulfanylmethyl)octanoyl]amino]-2-(hydroxymethyl)-10-imino-4-oxodecanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxo-6-sulfanylhexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenylhexanoic acid;(Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine;4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
PubChem CID158439146
Molecular FormulaC190H261Cl2N23O38S3
Molecular Weight3642.41 g/mol
Exact Mass3638.77
IUPAC Name(2R,5S)-5-[[(5R)-5-[[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S,5S)-10-amino-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6S)-5-[[(2R,5S)-5-amino-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-methyl-4-oxo-2-propan-2-yloctanoyl]amino]-4,8-dioxo-2-(sulfanylmethyl)octanoyl]amino]-2-(hydroxymethyl)-10-imino-4-oxodecanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxo-6-sulfanylhexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenylhexanoic acid;(Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine;4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
SMILESC=C1C(=O)OC(CCCCCCCC)C1C(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1.Nc1nc(N)c(-c2ccc(NCc3ccc(Cl)cc3)cc2)c(COCc2ccccc2)n1.O=C(O)/C=C\C(=O)O.[H]/N=C(\N)CCCC[C@H](NC(=O)[C@H](CS)CC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)C(C)C)C(=O)C[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)C[C@@H](CO)C(=O)N[C@@H](CS)C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C
InChIInChI=1S/C86H133N15O23S2.C36H54O3.C25H24ClN5O.C25H24ClN3O3S.C14H22O4.C4H4O4/c1-9-49(8)77(101-78(116)52(18-15-31-93-86(91)92)36-67(107)60(87)32-46(2)3)71(111)40-59(47(4)5)82(120)97-62(25-28-73(90)112)69(109)39-56(44-125)81(119)96-61(19-13-14-20-72(88)89)68(108)38-55(43-103)80(118)100-76(48(6)7)84(122)98-63(26-30-75(114)115)83(121)94-41-58(105)35-54(42-102)79(117)99-65(45-126)66(106)27-29-74(113)95-64(34-50-16-11-10-12-17-50)70(110)37-53(85(123)124)33-51-21-23-57(104)24-22-51;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(38)39-29-20-22-30-28(27-29)19-21-32-31(30)25-26-36(2)33(32)23-24-34(36)37;26-20-10-6-17(7-11-20)14-29-21-12-8-19(9-13-21)23-22(30-25(28)31-24(23)27)16-32-15-18-4-2-1-3-5-18;1-31-22-14-19(8-9-21(22)32-13-12-28-10-2-3-11-28)29-16-27-20-15-23(33-24(20)25(29)30)17-4-6-18(26)7-5-17;1-3-4-5-6-7-8-9-11-12(13(15)16)10(2)14(17)18-11;5-3(6)1-2-4(7)8/h10-12,16-17,21-24,46-49,52-56,59-65,76-77,102-104,125-126H,9,13-15,18-20,25-45,87H2,1-8H3,(H3,88,89)(H2,90,112)(H,94,121)(H,95,113)(H,96,119)(H,97,120)(H,98,122)(H,99,117)(H,100,118)(H,101,116)(H,114,115)(H,123,124)(H4,91,92,93);10-11,20,22,27,31-33H,3-9,12-19,21,23-26H2,1-2H3;1-13,29H,14-16H2,(H4,27,28,30,31);4-9,14-16H,2-3,10-13H2,1H3;11-12H,2-9H2,1H3,(H,15,16);1-2H,(H,5,6)(H,7,8)/b;11-10-;;;;2-1-/t49-,52+,53+,54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,76-,77-;31-,32-,33+,36+;;;;/m01..../s1
InChIKeyILBKYHPMMSTSIW-YLDSQHRUSA-N
XLogP24.06
TPSA1008.20 Ų
H-Bond Donors27
H-Bond Acceptors47
Rotatable Bonds108
Heavy Atoms256
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003642.41
LogP ≤ 524.06
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1047

Analyze (2R,5S)-5-[[(5R)-5-[[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S,5S)-10-amino-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6S)-5-[[(2R,5S)-5-amino-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-methyl-4-oxo-2-propan-2-yloctanoyl]amino]-4,8-dioxo-2-(sulfanylmethyl)octanoyl]amino]-2-(hydroxymethyl)-10-imino-4-oxodecanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxo-6-sulfanylhexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenylhexanoic acid;(Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine;4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(5R)-5-[[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S,5S)-10-amino-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6S)-5-[[(2R,5S)-5-amino-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-methyl-4-oxo-2-propan-2-yloctanoyl]amino]-4,8-dioxo-2-(sulfanylmethyl)octanoyl]amino]-2-(hydroxymethyl)-10-imino-4-oxodecanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxo-6-sulfanylhexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenylhexanoic acid;(Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine;4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate?
The IUPAC name of (2R,5S)-5-[[(5R)-5-[[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S,5S)-10-amino-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6S)-5-[[(2R,5S)-5-amino-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-methyl-4-oxo-2-propan-2-yloctanoyl]amino]-4,8-dioxo-2-(sulfanylmethyl)octanoyl]amino]-2-(hydroxymethyl)-10-imino-4-oxodecanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxo-6-sulfanylhexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenylhexanoic acid;(Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine;4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate (CID 158439146) is (2R,5S)-5-[[(5R)-5-[[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S,5S)-10-amino-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6S)-5-[[(2R,5S)-5-amino-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-methyl-4-oxo-2-propan-2-yloctanoyl]amino]-4,8-dioxo-2-(sulfanylmethyl)octanoyl]amino]-2-(hydroxymethyl)-10-imino-4-oxodecanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxo-6-sulfanylhexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenylhexanoic acid;(Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine;4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate.
What is the SMILES notation for (2R,5S)-5-[[(5R)-5-[[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S,5S)-10-amino-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6S)-5-[[(2R,5S)-5-amino-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-methyl-4-oxo-2-propan-2-yloctanoyl]amino]-4,8-dioxo-2-(sulfanylmethyl)octanoyl]amino]-2-(hydroxymethyl)-10-imino-4-oxodecanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxo-6-sulfanylhexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenylhexanoic acid;(Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine;4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate?
The canonical SMILES for (2R,5S)-5-[[(5R)-5-[[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S,5S)-10-amino-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6S)-5-[[(2R,5S)-5-amino-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-methyl-4-oxo-2-propan-2-yloctanoyl]amino]-4,8-dioxo-2-(sulfanylmethyl)octanoyl]amino]-2-(hydroxymethyl)-10-imino-4-oxodecanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxo-6-sulfanylhexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenylhexanoic acid;(Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine;4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate is C=C1C(=O)OC(CCCCCCCC)C1C(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1.Nc1nc(N)c(-c2ccc(NCc3ccc(Cl)cc3)cc2)c(COCc2ccccc2)n1.O=C(O)/C=C\C(=O)O.[H]/N=C(\N)CCCC[C@H](NC(=O)[C@H](CS)CC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)C(C)C)C(=O)C[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)C[C@@H](CO)C(=O)N[C@@H](CS)C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C.
What is the InChIKey of (2R,5S)-5-[[(5R)-5-[[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S,5S)-10-amino-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6S)-5-[[(2R,5S)-5-amino-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-methyl-4-oxo-2-propan-2-yloctanoyl]amino]-4,8-dioxo-2-(sulfanylmethyl)octanoyl]amino]-2-(hydroxymethyl)-10-imino-4-oxodecanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxo-6-sulfanylhexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenylhexanoic acid;(Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine;4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate?
The InChIKey is ILBKYHPMMSTSIW-YLDSQHRUSA-N. The full InChI is InChI=1S/C86H133N15O23S2.C36H54O3.C25H24ClN5O.C25H24ClN3O3S.C14H22O4.C4H4O4/c1-9-49(8)77(101-78(116)52(18-15-31-93-86(91)92)36-67(107)60(87)32-46(2)3)71(111)40-59(47(4)5)82(120)97-62(25-28-73(90)112)69(109)39-56(44-125)81(119)96-61(19-13-14-20-72(88)89)68(108)38-55(43-103)80(118)100-76(48(6)7)84(122)98-63(26-30-75(114)115)83(121)94-41-58(105)35-54(42-102)79(117)99-65(45-126)66(106)27-29-74(113)95-64(34-50-16-11-10-12-17-50)70(110)37-53(85(123)124)33-51-21-23-57(104)24-22-51;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(38)39-29-20-22-30-28(27-29)19-21-32-31(30)25-26-36(2)33(32)23-24-34(36)37;26-20-10-6-17(7-11-20)14-29-21-12-8-19(9-13-21)23-22(30-25(28)31-24(23)27)16-32-15-18-4-2-1-3-5-18;1-31-22-14-19(8-9-21(22)32-13-12-28-10-2-3-11-28)29-16-27-20-15-23(33-24(20)25(29)30)17-4-6-18(26)7-5-17;1-3-4-5-6-7-8-9-11-12(13(15)16)10(2)14(17)18-11;5-3(6)1-2-4(7)8/h10-12,16-17,21-24,46-49,52-56,59-65,76-77,102-104,125-126H,9,13-15,18-20,25-45,87H2,1-8H3,(H3,88,89)(H2,90,112)(H,94,121)(H,95,113)(H,96,119)(H,97,120)(H,98,122)(H,99,117)(H,100,118)(H,101,116)(H,114,115)(H,123,124)(H4,91,92,93);10-11,20,22,27,31-33H,3-9,12-19,21,23-26H2,1-2H3;1-13,29H,14-16H2,(H4,27,28,30,31);4-9,14-16H,2-3,10-13H2,1H3;11-12H,2-9H2,1H3,(H,15,16);1-2H,(H,5,6)(H,7,8)/b;11-10-;;;;2-1-/t49-,52+,53+,54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,76-,77-;31-,32-,33+,36+;;;;/m01..../s1.
What are the key properties of (2R,5S)-5-[[(5R)-5-[[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S,5S)-10-amino-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6S)-5-[[(2R,5S)-5-amino-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-methyl-4-oxo-2-propan-2-yloctanoyl]amino]-4,8-dioxo-2-(sulfanylmethyl)octanoyl]amino]-2-(hydroxymethyl)-10-imino-4-oxodecanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxo-6-sulfanylhexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenylhexanoic acid;(Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine;4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate?
(2R,5S)-5-[[(5R)-5-[[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S,5S)-10-amino-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6S)-5-[[(2R,5S)-5-amino-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-methyl-4-oxo-2-propan-2-yloctanoyl]amino]-4,8-dioxo-2-(sulfanylmethyl)octanoyl]amino]-2-(hydroxymethyl)-10-imino-4-oxodecanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxo-6-sulfanylhexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenylhexanoic acid;(Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine;4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate has a molecular weight of 3642.41 g/mol, XLogP of 24.06, 108 rotatable bonds, 27 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[[(5R)-5-[[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S,5S)-10-amino-5-[[(2R,5S)-8-amino-5-[[(2S,5S,6S)-5-[[(2R,5S)-5-amino-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-methyl-4-oxo-2-propan-2-yloctanoyl]amino]-4,8-dioxo-2-(sulfanylmethyl)octanoyl]amino]-2-(hydroxymethyl)-10-imino-4-oxodecanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-4-oxo-6-sulfanylhexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenylhexanoic acid;(Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;5-[4-[(4-chlorophenyl)methylamino]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine;4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 158439146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).