(8R,11S,17S,20S)-N-[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide;5-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(8R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid

C202H254N38O43S6 — CID 157130796

IUPAC(8R,11S,17S,20S)-N-[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide;5-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(8R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid
SMILESCCC(C)[C@H](NC(=O)[C@H](CC1=CNC2C=CC=CC12)NC(=O)[C@@H]1CSSCCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2C=CC(O)=CC2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(N)=O.CCC(C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSCCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2C=CC(O)=CC2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(N)=O.CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.CNC(=O)[C@H](Cc1ncc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C54H53N9O9S.C51H76N10O10S2.C49H52N8O12S.C48H73N11O12S2/c1-55-50(67)44(29-47-56-22-23-57-47)63-51(68)42(24-31-10-4-2-5-11-31)62-52(69)43(25-32-30-59-41-13-8-7-12-36(32)41)61-48(66)14-6-3-9-21-58-54(73)60-33-15-18-37(40(26-33)53(70)71)49-38-19-16-34(64)27-45(38)72-46-28-35(65)17-20-39(46)49;1-7-30(6)44(51(71)56-36(45(52)65)21-28(2)3)60-48(68)39(24-32-25-53-35-12-9-8-11-34(32)35)57-49(69)40-27-73-72-20-18-43(64)61-19-10-13-41(61)50(70)58-38(23-31-14-16-33(62)17-15-31)46(66)54-26-42(63)55-37(22-29(4)5)47(67)59-40;1-51-45(64)36(17-19-43(62)63)56-47(66)38(21-26-25-53-35-8-5-4-7-30(26)35)57-46(65)37(16-18-41(50)60)55-42(61)9-3-2-6-20-52-49(70)54-27-10-13-31(34(22-27)48(67)68)44-32-14-11-28(58)23-39(32)69-40-24-29(59)12-15-33(40)44;1-7-27(6)40(48(71)52-31(41(49)64)17-25(2)3)58-45(68)34(20-29-22-50-24-51-29)54-46(69)36-23-73-72-16-14-38(61)59-15-8-9-37(59)47(70)56-33(19-28-10-12-30(60)13-11-28)43(66)55-35(21-39(62)63)44(67)53-32(18-26(4)5)42(65)57-36/h2,4-5,7-8,10-13,15-20,22-23,26-28,30,42-44,59,64H,3,6,9,14,21,24-25,29H2,1H3,(H,55,67)(H,56,57)(H,61,66)(H,62,69)(H,63,68)(H,70,71)(H2,58,60,73);8-9,11-12,14,16-17,25,28-31,34-41,44,53,62H,7,10,13,15,18-24,26-27H2,1-6H3,(H2,52,65)(H,54,66)(H,55,63)(H,56,71)(H,57,69)(H,58,70)(H,59,67)(H,60,68);4-5,7-8,10-15,22-25,36-38,53,58H,2-3,6,9,16-21H2,1H3,(H2,50,60)(H,51,64)(H,55,61)(H,56,66)(H,57,65)(H,62,63)(H,67,68)(H2,52,54,70);10,12-13,22,24-28,31-37,40,60H,7-9,11,14-21,23H2,1-6H3,(H2,49,64)(H,50,51)(H,52,71)(H,53,67)(H,54,69)(H,55,66)(H,56,70)(H,57,65)(H,58,68)(H,62,63)/t42-,43-,44-;30?,31?,34?,35?,36-,37-,38-,39-,40-,41-,44-;36-,37-,38-;27?,28?,31-,32-,33-,34-,35-,36-,37-,40-/m0000/s1
InChIKeyAJAXIMXVEWYGIK-FGPKTGMDSA-N
MW4094.88 g/mol
LogP12.25
Rot. Bonds80

About (8R,11S,17S,20S)-N-[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide;5-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(8R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid

(8R,11S,17S,20S)-N-[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide;5-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(8R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid (PubChem CID 157130796) has the molecular formula C202H254N38O43S6 and a molecular weight of 4094.88 g/mol. Its IUPAC name is (8R,11S,17S,20S)-N-[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide;5-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(8R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name(8R,11S,17S,20S)-N-[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide;5-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(8R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid
PubChem CID157130796
Molecular FormulaC202H254N38O43S6
Molecular Weight4094.88 g/mol
Exact Mass4091.72
IUPAC Name(8R,11S,17S,20S)-N-[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide;5-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(8R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid
SMILESCCC(C)[C@H](NC(=O)[C@H](CC1=CNC2C=CC=CC12)NC(=O)[C@@H]1CSSCCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2C=CC(O)=CC2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(N)=O.CCC(C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSCCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2C=CC(O)=CC2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(N)=O.CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.CNC(=O)[C@H](Cc1ncc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C54H53N9O9S.C51H76N10O10S2.C49H52N8O12S.C48H73N11O12S2/c1-55-50(67)44(29-47-56-22-23-57-47)63-51(68)42(24-31-10-4-2-5-11-31)62-52(69)43(25-32-30-59-41-13-8-7-12-36(32)41)61-48(66)14-6-3-9-21-58-54(73)60-33-15-18-37(40(26-33)53(70)71)49-38-19-16-34(64)27-45(38)72-46-28-35(65)17-20-39(46)49;1-7-30(6)44(51(71)56-36(45(52)65)21-28(2)3)60-48(68)39(24-32-25-53-35-12-9-8-11-34(32)35)57-49(69)40-27-73-72-20-18-43(64)61-19-10-13-41(61)50(70)58-38(23-31-14-16-33(62)17-15-31)46(66)54-26-42(63)55-37(22-29(4)5)47(67)59-40;1-51-45(64)36(17-19-43(62)63)56-47(66)38(21-26-25-53-35-8-5-4-7-30(26)35)57-46(65)37(16-18-41(50)60)55-42(61)9-3-2-6-20-52-49(70)54-27-10-13-31(34(22-27)48(67)68)44-32-14-11-28(58)23-39(32)69-40-24-29(59)12-15-33(40)44;1-7-27(6)40(48(71)52-31(41(49)64)17-25(2)3)58-45(68)34(20-29-22-50-24-51-29)54-46(69)36-23-73-72-16-14-38(61)59-15-8-9-37(59)47(70)56-33(19-28-10-12-30(60)13-11-28)43(66)55-35(21-39(62)63)44(67)53-32(18-26(4)5)42(65)57-36/h2,4-5,7-8,10-13,15-20,22-23,26-28,30,42-44,59,64H,3,6,9,14,21,24-25,29H2,1H3,(H,55,67)(H,56,57)(H,61,66)(H,62,69)(H,63,68)(H,70,71)(H2,58,60,73);8-9,11-12,14,16-17,25,28-31,34-41,44,53,62H,7,10,13,15,18-24,26-27H2,1-6H3,(H2,52,65)(H,54,66)(H,55,63)(H,56,71)(H,57,69)(H,58,70)(H,59,67)(H,60,68);4-5,7-8,10-15,22-25,36-38,53,58H,2-3,6,9,16-21H2,1H3,(H2,50,60)(H,51,64)(H,55,61)(H,56,66)(H,57,65)(H,62,63)(H,67,68)(H2,52,54,70);10,12-13,22,24-28,31-37,40,60H,7-9,11,14-21,23H2,1-6H3,(H2,49,64)(H,50,51)(H,52,71)(H,53,67)(H,54,69)(H,55,66)(H,56,70)(H,57,65)(H,58,68)(H,62,63)/t42-,43-,44-;30?,31?,34?,35?,36-,37-,38-,39-,40-,41-,44-;36-,37-,38-;27?,28?,31-,32-,33-,34-,35-,36-,37-,40-/m0000/s1
InChIKeyAJAXIMXVEWYGIK-FGPKTGMDSA-N
XLogP12.25
TPSA1249.72 Ų
H-Bond Donors42
H-Bond Acceptors48
Rotatable Bonds80
Heavy Atoms289
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004094.88
LogP ≤ 512.25
H-Bond Donors ≤ 542
H-Bond Acceptors ≤ 1048

Analyze (8R,11S,17S,20S)-N-[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide;5-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(8R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,11S,17S,20S)-N-[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide;5-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(8R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid?
The IUPAC name of (8R,11S,17S,20S)-N-[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide;5-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(8R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid (CID 157130796) is (8R,11S,17S,20S)-N-[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide;5-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(8R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for (8R,11S,17S,20S)-N-[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide;5-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(8R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid?
The canonical SMILES for (8R,11S,17S,20S)-N-[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide;5-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(8R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid is CCC(C)[C@H](NC(=O)[C@H](CC1=CNC2C=CC=CC12)NC(=O)[C@@H]1CSSCCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2C=CC(O)=CC2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(N)=O.CCC(C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSCCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2C=CC(O)=CC2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(N)=O.CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.CNC(=O)[C@H](Cc1ncc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.
What is the InChIKey of (8R,11S,17S,20S)-N-[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide;5-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(8R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid?
The InChIKey is AJAXIMXVEWYGIK-FGPKTGMDSA-N. The full InChI is InChI=1S/C54H53N9O9S.C51H76N10O10S2.C49H52N8O12S.C48H73N11O12S2/c1-55-50(67)44(29-47-56-22-23-57-47)63-51(68)42(24-31-10-4-2-5-11-31)62-52(69)43(25-32-30-59-41-13-8-7-12-36(32)41)61-48(66)14-6-3-9-21-58-54(73)60-33-15-18-37(40(26-33)53(70)71)49-38-19-16-34(64)27-45(38)72-46-28-35(65)17-20-39(46)49;1-7-30(6)44(51(71)56-36(45(52)65)21-28(2)3)60-48(68)39(24-32-25-53-35-12-9-8-11-34(32)35)57-49(69)40-27-73-72-20-18-43(64)61-19-10-13-41(61)50(70)58-38(23-31-14-16-33(62)17-15-31)46(66)54-26-42(63)55-37(22-29(4)5)47(67)59-40;1-51-45(64)36(17-19-43(62)63)56-47(66)38(21-26-25-53-35-8-5-4-7-30(26)35)57-46(65)37(16-18-41(50)60)55-42(61)9-3-2-6-20-52-49(70)54-27-10-13-31(34(22-27)48(67)68)44-32-14-11-28(58)23-39(32)69-40-24-29(59)12-15-33(40)44;1-7-27(6)40(48(71)52-31(41(49)64)17-25(2)3)58-45(68)34(20-29-22-50-24-51-29)54-46(69)36-23-73-72-16-14-38(61)59-15-8-9-37(59)47(70)56-33(19-28-10-12-30(60)13-11-28)43(66)55-35(21-39(62)63)44(67)53-32(18-26(4)5)42(65)57-36/h2,4-5,7-8,10-13,15-20,22-23,26-28,30,42-44,59,64H,3,6,9,14,21,24-25,29H2,1H3,(H,55,67)(H,56,57)(H,61,66)(H,62,69)(H,63,68)(H,70,71)(H2,58,60,73);8-9,11-12,14,16-17,25,28-31,34-41,44,53,62H,7,10,13,15,18-24,26-27H2,1-6H3,(H2,52,65)(H,54,66)(H,55,63)(H,56,71)(H,57,69)(H,58,70)(H,59,67)(H,60,68);4-5,7-8,10-15,22-25,36-38,53,58H,2-3,6,9,16-21H2,1H3,(H2,50,60)(H,51,64)(H,55,61)(H,56,66)(H,57,65)(H,62,63)(H,67,68)(H2,52,54,70);10,12-13,22,24-28,31-37,40,60H,7-9,11,14-21,23H2,1-6H3,(H2,49,64)(H,50,51)(H,52,71)(H,53,67)(H,54,69)(H,55,66)(H,56,70)(H,57,65)(H,58,68)(H,62,63)/t42-,43-,44-;30?,31?,34?,35?,36-,37-,38-,39-,40-,41-,44-;36-,37-,38-;27?,28?,31-,32-,33-,34-,35-,36-,37-,40-/m0000/s1.
What are the key properties of (8R,11S,17S,20S)-N-[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide;5-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(8R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid?
(8R,11S,17S,20S)-N-[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide;5-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(8R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid has a molecular weight of 4094.88 g/mol, XLogP of 12.25, 80 rotatable bonds, 42 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,11S,17S,20S)-N-[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carboxamide;5-[[6-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-[(8R,11S,14S,17S,20S)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-17-[(4-hydroxycyclohexa-2,4-dien-1-yl)methyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]acetic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 157130796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).