(3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid;(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;(3S,6R)-6,8-diamino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-5,8-dioxooctanoic acid

C158H220Cl4N26O53 — CID 158145537

IUPAC(3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid;(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;(3S,6R)-6,8-diamino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-5,8-dioxooctanoic acid
SMILESCCCCCCCCCC(=O)N[C@@H](Cc1c(C)[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCC)C(=O)C[C@@H](COC=O)C(=O)N[C@H](C)C(=O)N[C@@H](COC=O)C(=O)NCC(=O)N[C@H](CO)C(=O)C[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2cc(Cl)cc(Cl)c2NCC)C(=O)O[C@@H]1C.CCCCCCCCCC(=O)N[C@@H](Cc1c(C)[nH]c2ccccc12)C(=O)O.CCCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](N)CC(N)=O)[C@@H](C)OC(=O)[C@H](CC(=O)c2cc(Cl)cc(Cl)c2NCC)NC(=O)[C@H]([C@H](C)CC(=O)O)CC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](COC=O)NC(=O)[C@@H](C)NC(=O)[C@H](COC=O)CC1=O
InChIInChI=1S/C79H109Cl2N13O26.C57H79Cl2N11O24.C22H32N2O3/c1-8-11-13-14-15-16-17-23-65(103)89-56(30-50-42(5)86-53-22-19-18-20-48(50)53)77(115)91-55(33-64(82)102)62(100)25-45(27-69(108)109)73(111)94-70-44(7)120-79(117)57(32-60(98)51-28-47(80)29-52(81)71(51)83-10-3)92-75(113)49(41(4)24-68(106)107)31-63(101)58(36-95)90-67(105)34-84-76(114)59(38-119-40-97)93-72(110)43(6)87-74(112)46(37-118-39-96)26-61(99)54(21-12-9-2)88-66(104)35-85-78(70)116;1-6-8-9-36-42(76)12-30(22-92-24-72)53(87)65-27(4)51(85)69-39(23-93-25-73)55(89)63-19-46(80)67-38(21-71)43(77)16-32(26(3)10-47(81)82)54(88)68-37(18-40(74)33-14-31(58)15-34(59)50(33)62-7-2)57(91)94-28(5)49(56(90)64-20-45(79)66-36)70-52(86)29(13-48(83)84)11-41(75)35(60)17-44(61)78;1-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-18-16(2)23-19-13-11-10-12-17(18)19/h18-20,22,28-29,39-41,43-46,49,54-59,70,83,86,95H,8-17,21,23-27,30-38H2,1-7H3,(H2,82,102)(H,84,114)(H,85,116)(H,87,112)(H,88,104)(H,89,103)(H,90,105)(H,91,115)(H,92,113)(H,93,110)(H,94,111)(H,106,107)(H,108,109);14-15,24-30,32,35-39,49,62,71H,6-13,16-23,60H2,1-5H3,(H2,61,78)(H,63,89)(H,64,90)(H,65,87)(H,66,79)(H,67,80)(H,68,88)(H,69,85)(H,70,86)(H,81,82)(H,83,84);10-13,20,23H,3-9,14-15H2,1-2H3,(H,24,25)(H,26,27)/t41-,43-,44-,45+,46+,49+,54+,55-,56+,57+,58-,59+,70+;26-,27-,28-,29+,30+,32+,35-,36+,37+,38-,39+,49+;20-/m110/s1
InChIKeyFULWKVJLFOOQDS-IDIOZNPBSA-N
MW3473.44 g/mol
LogP1.84
Rot. Bonds79

About (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid;(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;(3S,6R)-6,8-diamino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-5,8-dioxooctanoic acid

(3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid;(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;(3S,6R)-6,8-diamino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-5,8-dioxooctanoic acid (PubChem CID 158145537) has the molecular formula C158H220Cl4N26O53 and a molecular weight of 3473.44 g/mol. Its IUPAC name is (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid;(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;(3S,6R)-6,8-diamino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-5,8-dioxooctanoic acid.

Molecular Properties

Compound Name(3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid;(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;(3S,6R)-6,8-diamino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-5,8-dioxooctanoic acid
PubChem CID158145537
Molecular FormulaC158H220Cl4N26O53
Molecular Weight3473.44 g/mol
Exact Mass3469.41
IUPAC Name(3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid;(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;(3S,6R)-6,8-diamino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-5,8-dioxooctanoic acid
SMILESCCCCCCCCCC(=O)N[C@@H](Cc1c(C)[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCC)C(=O)C[C@@H](COC=O)C(=O)N[C@H](C)C(=O)N[C@@H](COC=O)C(=O)NCC(=O)N[C@H](CO)C(=O)C[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2cc(Cl)cc(Cl)c2NCC)C(=O)O[C@@H]1C.CCCCCCCCCC(=O)N[C@@H](Cc1c(C)[nH]c2ccccc12)C(=O)O.CCCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](N)CC(N)=O)[C@@H](C)OC(=O)[C@H](CC(=O)c2cc(Cl)cc(Cl)c2NCC)NC(=O)[C@H]([C@H](C)CC(=O)O)CC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](COC=O)NC(=O)[C@@H](C)NC(=O)[C@H](COC=O)CC1=O
InChIInChI=1S/C79H109Cl2N13O26.C57H79Cl2N11O24.C22H32N2O3/c1-8-11-13-14-15-16-17-23-65(103)89-56(30-50-42(5)86-53-22-19-18-20-48(50)53)77(115)91-55(33-64(82)102)62(100)25-45(27-69(108)109)73(111)94-70-44(7)120-79(117)57(32-60(98)51-28-47(80)29-52(81)71(51)83-10-3)92-75(113)49(41(4)24-68(106)107)31-63(101)58(36-95)90-67(105)34-84-76(114)59(38-119-40-97)93-72(110)43(6)87-74(112)46(37-118-39-96)26-61(99)54(21-12-9-2)88-66(104)35-85-78(70)116;1-6-8-9-36-42(76)12-30(22-92-24-72)53(87)65-27(4)51(85)69-39(23-93-25-73)55(89)63-19-46(80)67-38(21-71)43(77)16-32(26(3)10-47(81)82)54(88)68-37(18-40(74)33-14-31(58)15-34(59)50(33)62-7-2)57(91)94-28(5)49(56(90)64-20-45(79)66-36)70-52(86)29(13-48(83)84)11-41(75)35(60)17-44(61)78;1-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-18-16(2)23-19-13-11-10-12-17(18)19/h18-20,22,28-29,39-41,43-46,49,54-59,70,83,86,95H,8-17,21,23-27,30-38H2,1-7H3,(H2,82,102)(H,84,114)(H,85,116)(H,87,112)(H,88,104)(H,89,103)(H,90,105)(H,91,115)(H,92,113)(H,93,110)(H,94,111)(H,106,107)(H,108,109);14-15,24-30,32,35-39,49,62,71H,6-13,16-23,60H2,1-5H3,(H2,61,78)(H,63,89)(H,64,90)(H,65,87)(H,66,79)(H,67,80)(H,68,88)(H,69,85)(H,70,86)(H,81,82)(H,83,84);10-13,20,23H,3-9,14-15H2,1-2H3,(H,24,25)(H,26,27)/t41-,43-,44-,45+,46+,49+,54+,55-,56+,57+,58-,59+,70+;26-,27-,28-,29+,30+,32+,35-,36+,37+,38-,39+,49+;20-/m110/s1
InChIKeyFULWKVJLFOOQDS-IDIOZNPBSA-N
XLogP1.84
TPSA1242.06 Ų
H-Bond Donors33
H-Bond Acceptors51
Rotatable Bonds79
Heavy Atoms241
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003473.44
LogP ≤ 51.84
H-Bond Donors ≤ 533
H-Bond Acceptors ≤ 1051

Analyze (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid;(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;(3S,6R)-6,8-diamino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-5,8-dioxooctanoic acid with MolForge

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Related Compounds

(3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-phenylpropanoyl]amino]-5,8-dioxooctanoic acid
CID 160624318
(3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid;(2S)-2-(decanoylamino)-3-(5-fluoro-1H-indol-3-yl)propanoic acid;(3S,6R)-6,8-diamino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-5,8-dioxooctanoic acid
CID 157422214
(3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid;(3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-3-[2-[2-(methylamino)phenyl]-2-oxoethyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid
CID 162153303
(3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid
CID 159729349
(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-3-[2-[2-(methylamino)phenyl]-2-oxoethyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid
CID 155535288
(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,9R,15S,18R,21S,24S,30S)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2S)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid
CID 51371321
(3R)-3-[(3S,6S,9R,15S,18S,21S,24S,30S,31R)-30-[[(2R,5R)-7-amino-5-[[(2S)-2-[(4-heptylbenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-methyl-4,7-dioxoheptanoyl]amino]-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-21-(carboxymethyl)-9-(hydroxymethyl)-15,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,22,25,28-heptazacyclohentriacont-6-yl]butanoic acid
CID 161127358
(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,9R,15S,18R,24S)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-24-[3-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propyl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid
CID 177410618
(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(5S,8S,11S,21R,24S,27R)-11-[2-(2-aminophenyl)-2-oxoethyl]-21-(3-aminopropyl)-24-(carboxymethyl)-8-[(2S)-1-carboxypropan-2-yl]-5-(hydroxymethyl)-14,27-dimethyl-3,6,9,12,16,19,22,25,28,32,33-undecaoxo-13-oxa-1,4,7,10,17,20,23,26,29-nonazabicyclo[28.2.1]tritriacontan-15-yl]amino]-4-oxobutanoic acid
CID 163203037
(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid;(3S)-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-[[(2S)-4-(tert-butylamino)-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 90939442
(3S)-3-[[(2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(4-methoxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid
CID 71470983
(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid
CID 155527933

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid;(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;(3S,6R)-6,8-diamino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-5,8-dioxooctanoic acid?
The IUPAC name of (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid;(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;(3S,6R)-6,8-diamino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-5,8-dioxooctanoic acid (CID 158145537) is (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid;(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;(3S,6R)-6,8-diamino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-5,8-dioxooctanoic acid.
What is the SMILES notation for (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid;(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;(3S,6R)-6,8-diamino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-5,8-dioxooctanoic acid?
The canonical SMILES for (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid;(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;(3S,6R)-6,8-diamino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-5,8-dioxooctanoic acid is CCCCCCCCCC(=O)N[C@@H](Cc1c(C)[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCC)C(=O)C[C@@H](COC=O)C(=O)N[C@H](C)C(=O)N[C@@H](COC=O)C(=O)NCC(=O)N[C@H](CO)C(=O)C[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2cc(Cl)cc(Cl)c2NCC)C(=O)O[C@@H]1C.CCCCCCCCCC(=O)N[C@@H](Cc1c(C)[nH]c2ccccc12)C(=O)O.CCCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](N)CC(N)=O)[C@@H](C)OC(=O)[C@H](CC(=O)c2cc(Cl)cc(Cl)c2NCC)NC(=O)[C@H]([C@H](C)CC(=O)O)CC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](COC=O)NC(=O)[C@@H](C)NC(=O)[C@H](COC=O)CC1=O.
What is the InChIKey of (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid;(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;(3S,6R)-6,8-diamino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-5,8-dioxooctanoic acid?
The InChIKey is FULWKVJLFOOQDS-IDIOZNPBSA-N. The full InChI is InChI=1S/C79H109Cl2N13O26.C57H79Cl2N11O24.C22H32N2O3/c1-8-11-13-14-15-16-17-23-65(103)89-56(30-50-42(5)86-53-22-19-18-20-48(50)53)77(115)91-55(33-64(82)102)62(100)25-45(27-69(108)109)73(111)94-70-44(7)120-79(117)57(32-60(98)51-28-47(80)29-52(81)71(51)83-10-3)92-75(113)49(41(4)24-68(106)107)31-63(101)58(36-95)90-67(105)34-84-76(114)59(38-119-40-97)93-72(110)43(6)87-74(112)46(37-118-39-96)26-61(99)54(21-12-9-2)88-66(104)35-85-78(70)116;1-6-8-9-36-42(76)12-30(22-92-24-72)53(87)65-27(4)51(85)69-39(23-93-25-73)55(89)63-19-46(80)67-38(21-71)43(77)16-32(26(3)10-47(81)82)54(88)68-37(18-40(74)33-14-31(58)15-34(59)50(33)62-7-2)57(91)94-28(5)49(56(90)64-20-45(79)66-36)70-52(86)29(13-48(83)84)11-41(75)35(60)17-44(61)78;1-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-18-16(2)23-19-13-11-10-12-17(18)19/h18-20,22,28-29,39-41,43-46,49,54-59,70,83,86,95H,8-17,21,23-27,30-38H2,1-7H3,(H2,82,102)(H,84,114)(H,85,116)(H,87,112)(H,88,104)(H,89,103)(H,90,105)(H,91,115)(H,92,113)(H,93,110)(H,94,111)(H,106,107)(H,108,109);14-15,24-30,32,35-39,49,62,71H,6-13,16-23,60H2,1-5H3,(H2,61,78)(H,63,89)(H,64,90)(H,65,87)(H,66,79)(H,67,80)(H,68,88)(H,69,85)(H,70,86)(H,81,82)(H,83,84);10-13,20,23H,3-9,14-15H2,1-2H3,(H,24,25)(H,26,27)/t41-,43-,44-,45+,46+,49+,54+,55-,56+,57+,58-,59+,70+;26-,27-,28-,29+,30+,32+,35-,36+,37+,38-,39+,49+;20-/m110/s1.
What are the key properties of (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid;(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;(3S,6R)-6,8-diamino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-5,8-dioxooctanoic acid?
(3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid;(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;(3S,6R)-6,8-diamino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-5,8-dioxooctanoic acid has a molecular weight of 3473.44 g/mol, XLogP of 1.84, 79 rotatable bonds, 33 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-5,8-dioxooctanoic acid;(2S)-2-(decanoylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;(3S,6R)-6,8-diamino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-butyl-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-5,8-dioxooctanoic acid is sourced from PubChem (CID 158145537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).