2-[(3R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)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-[(3R,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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-3-[[(2S)-3-(1H-imidazol-2-yl)-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]propanoyl]amino]-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;5-[[6-(ethylamino)-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]benzoic acid

C197H243I2N39O46S4 — CID 162079822

IUPAC2-[(3R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)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-[(3R,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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-3-[[(2S)-3-(1H-imidazol-2-yl)-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]propanoyl]amino]-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;5-[[6-(ethylamino)-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]benzoic acid
SMILESCCC(C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1CSSC[C@H](NC(=O)[C@H](Cc2ncc[nH]2)NC(=O)[C@@H](C)Cc2ccccc2)C(=O)N2CC(O)C[C@H]2C(=O)N[C@@H](Cc2ccc(O)c(I)c2)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.CCC(C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1CSSC[C@H](NC(=O)[C@H](Cc2ncc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(=O)N2CC(O)C[C@H]2C(=O)N[C@@H](Cc2ccc(O)c(I)c2)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.CCNC(=O)CCCCCNC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCNC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C65H89IN16O16S2.C64H88IN15O15S2.C39H37N5O8.C29H29N3O7/c1-8-34(6)54(64(97)73-41(55(67)88)18-32(2)3)81-61(94)45(23-38-27-68-31-71-38)75-62(95)48-29-99-100-30-49(80-59(92)46(25-52-69-16-17-70-52)76-57(90)43(72-35(7)83)21-36-12-10-9-11-13-36)65(98)82-28-39(84)24-50(82)63(96)78-44(22-37-14-15-51(85)40(66)20-37)58(91)77-47(26-53(86)87)60(93)74-42(19-33(4)5)56(89)79-48;1-8-34(6)53(63(94)71-41(54(66)85)18-32(2)3)79-60(91)44(23-38-27-67-31-70-38)74-61(92)47-29-96-97-30-48(78-58(89)45(25-51-68-16-17-69-51)72-55(86)35(7)20-36-12-10-9-11-13-36)64(95)80-28-39(81)24-49(80)62(93)76-43(22-37-14-15-50(82)40(65)21-37)57(88)75-46(26-52(83)84)59(90)73-42(19-33(4)5)56(87)77-47;1-40-37(48)32(17-22-21-42-31-8-5-4-7-26(22)31)44-35(47)9-3-2-6-16-41-39(51)43-23-10-13-27(30(18-23)38(49)50)36-28-14-11-24(45)19-33(28)52-34-20-25(46)12-15-29(34)36;1-2-30-26(35)6-4-3-5-13-31-29(38)32-17-7-10-20(23(14-17)28(36)37)27-21-11-8-18(33)15-24(21)39-25-16-19(34)9-12-22(25)27/h9-17,20,27,31-34,39,41-50,54,84-85H,8,18-19,21-26,28-30H2,1-7H3,(H2,67,88)(H,68,71)(H,69,70)(H,72,83)(H,73,97)(H,74,93)(H,75,95)(H,76,90)(H,77,91)(H,78,96)(H,79,89)(H,80,92)(H,81,94)(H,86,87);9-17,21,27,31-35,39,41-49,53,81-82H,8,18-20,22-26,28-30H2,1-7H3,(H2,66,85)(H,67,70)(H,68,69)(H,71,94)(H,72,86)(H,73,90)(H,74,92)(H,75,88)(H,76,93)(H,77,87)(H,78,89)(H,79,91)(H,83,84);4-5,7-8,10-15,18-21,32,42,45H,2-3,6,9,16-17H2,1H3,(H,40,48)(H,44,47)(H,49,50)(H2,41,43,51);7-12,14-16,33H,2-6,13H2,1H3,(H,30,35)(H,36,37)(H2,31,32,38)/t34?,39?,41-,42-,43-,44-,45-,46-,47-,48?,49-,50-,54-;34?,35-,39?,41-,42-,43-,44-,45-,46-,47?,48-,49-,53-;32-;/m000./s1
InChIKeyZCEOCGRKVWBWGI-OKVVBLHPSA-N
MW4275.41 g/mol
LogP9.60
Rot. Bonds78

About 2-[(3R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)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-[(3R,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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-3-[[(2S)-3-(1H-imidazol-2-yl)-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]propanoyl]amino]-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;5-[[6-(ethylamino)-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]benzoic acid

2-[(3R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)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-[(3R,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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-3-[[(2S)-3-(1H-imidazol-2-yl)-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]propanoyl]amino]-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;5-[[6-(ethylamino)-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]benzoic acid (PubChem CID 162079822) has the molecular formula C197H243I2N39O46S4 and a molecular weight of 4275.41 g/mol. Its IUPAC name is 2-[(3R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)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-[(3R,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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-3-[[(2S)-3-(1H-imidazol-2-yl)-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]propanoyl]amino]-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;5-[[6-(ethylamino)-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-[(3R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)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-[(3R,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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-3-[[(2S)-3-(1H-imidazol-2-yl)-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]propanoyl]amino]-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;5-[[6-(ethylamino)-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]benzoic acid
PubChem CID162079822
Molecular FormulaC197H243I2N39O46S4
Molecular Weight4275.41 g/mol
Exact Mass4272.48
IUPAC Name2-[(3R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)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-[(3R,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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-3-[[(2S)-3-(1H-imidazol-2-yl)-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]propanoyl]amino]-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;5-[[6-(ethylamino)-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]benzoic acid
SMILESCCC(C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1CSSC[C@H](NC(=O)[C@H](Cc2ncc[nH]2)NC(=O)[C@@H](C)Cc2ccccc2)C(=O)N2CC(O)C[C@H]2C(=O)N[C@@H](Cc2ccc(O)c(I)c2)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.CCC(C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1CSSC[C@H](NC(=O)[C@H](Cc2ncc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(=O)N2CC(O)C[C@H]2C(=O)N[C@@H](Cc2ccc(O)c(I)c2)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.CCNC(=O)CCCCCNC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCNC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C65H89IN16O16S2.C64H88IN15O15S2.C39H37N5O8.C29H29N3O7/c1-8-34(6)54(64(97)73-41(55(67)88)18-32(2)3)81-61(94)45(23-38-27-68-31-71-38)75-62(95)48-29-99-100-30-49(80-59(92)46(25-52-69-16-17-70-52)76-57(90)43(72-35(7)83)21-36-12-10-9-11-13-36)65(98)82-28-39(84)24-50(82)63(96)78-44(22-37-14-15-51(85)40(66)20-37)58(91)77-47(26-53(86)87)60(93)74-42(19-33(4)5)56(89)79-48;1-8-34(6)53(63(94)71-41(54(66)85)18-32(2)3)79-60(91)44(23-38-27-67-31-70-38)74-61(92)47-29-96-97-30-48(78-58(89)45(25-51-68-16-17-69-51)72-55(86)35(7)20-36-12-10-9-11-13-36)64(95)80-28-39(81)24-49(80)62(93)76-43(22-37-14-15-50(82)40(65)21-37)57(88)75-46(26-52(83)84)59(90)73-42(19-33(4)5)56(87)77-47;1-40-37(48)32(17-22-21-42-31-8-5-4-7-26(22)31)44-35(47)9-3-2-6-16-41-39(51)43-23-10-13-27(30(18-23)38(49)50)36-28-14-11-24(45)19-33(28)52-34-20-25(46)12-15-29(34)36;1-2-30-26(35)6-4-3-5-13-31-29(38)32-17-7-10-20(23(14-17)28(36)37)27-21-11-8-18(33)15-24(21)39-25-16-19(34)9-12-22(25)27/h9-17,20,27,31-34,39,41-50,54,84-85H,8,18-19,21-26,28-30H2,1-7H3,(H2,67,88)(H,68,71)(H,69,70)(H,72,83)(H,73,97)(H,74,93)(H,75,95)(H,76,90)(H,77,91)(H,78,96)(H,79,89)(H,80,92)(H,81,94)(H,86,87);9-17,21,27,31-35,39,41-49,53,81-82H,8,18-20,22-26,28-30H2,1-7H3,(H2,66,85)(H,67,70)(H,68,69)(H,71,94)(H,72,86)(H,73,90)(H,74,92)(H,75,88)(H,76,93)(H,77,87)(H,78,89)(H,79,91)(H,83,84);4-5,7-8,10-15,18-21,32,42,45H,2-3,6,9,16-17H2,1H3,(H,40,48)(H,44,47)(H,49,50)(H2,41,43,51);7-12,14-16,33H,2-6,13H2,1H3,(H,30,35)(H,36,37)(H2,31,32,38)/t34?,39?,41-,42-,43-,44-,45-,46-,47-,48?,49-,50-,54-;34?,35-,39?,41-,42-,43-,44-,45-,46-,47?,48-,49-,53-;32-;/m000./s1
InChIKeyZCEOCGRKVWBWGI-OKVVBLHPSA-N
XLogP9.60
TPSA1310.77 Ų
H-Bond Donors43
H-Bond Acceptors50
Rotatable Bonds78
Heavy Atoms288
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004275.41
LogP ≤ 59.60
H-Bond Donors ≤ 543
H-Bond Acceptors ≤ 1050

Analyze 2-[(3R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)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-[(3R,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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-3-[[(2S)-3-(1H-imidazol-2-yl)-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]propanoyl]amino]-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;5-[[6-(ethylamino)-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]benzoic acid with MolForge

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Related Compounds

2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-8-[[1-[[(2S)-1-[[(2S)-1-[[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-oxoethyl]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-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-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
CID 58877406
(2S)-2-[[(2S)-2-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-2-[[(3R,8R,11S,16R,17S,19S,20S)-16,19-dihydroxy-17-[(4-hydroxyphenyl)methyl]-3-methyl-11-(2-methylpropyl)-2,10,13-trioxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide;5-[[6-[[(2S)-3-(3a,7a-dihydro-1H-indol-3-yl)-1-[[(1R,2S)-1-hydroxy-1-[[(2S)-3-(1H-imidazol-2-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoic acid;[9-[4-[[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-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 158290704
2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-(methylcarbamoyl)-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
CID 58877474
(3R,8R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-14-(2,2-dihydroxyethyl)-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)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
CID 58877510
5-[[(5R)-5-amino-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]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58601900
(4R)-4-[[(2S)-2-[[(2S)-2-[[4-[7-(carboxymethyl)-4,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-methoxy-5-oxopentanoyl]amino]-4-[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(3R,8R,11S,17S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]carbamoyl]-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-5-oxopentanoic acid;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[7-(carboxymethyl)-4,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-methoxy-5-oxopentanoyl]amino]-4-[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-[[(2R)-1-(1H-imidazol-4-yl)propan-2-yl]carbamoyl]-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;gadolinium;methyl 5-[[(3S)-4-[[4-[[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]methyl]phenyl]methylamino]-3-[[5-methoxy-5-oxo-4-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
CID 159830593
(4R)-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[3-(aminomethyl)phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 88557119
(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methyl]-3-naphthalen-1-ylpropanamide;2-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(4-hydroxyphenyl)methyl]-8-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-[(3R,8R,11S,14S,17S)-3-[[(2S)-2-[[(1S,2S)-2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-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;(2S)-N-[(2S)-1-[[4-[[[(1S)-2-[bis[2-(methylamino)ethyl]amino]-1-hydroxyethyl]amino]methyl]phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-formamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanamide
CID 160922736
(2S)-2-[[(2S)-1-[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-16,19-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(1H-imidazol-5-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2R)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-5-oxopentanoic acid
CID 176591151
acetic acid;(3S)-3-[[(2S)-2-[[(2S)-2-[[(10S,13S,16R)-16-amino-7-benzyl-10-[(4-hydroxyphenyl)methyl]-6,9,12,15-tetraoxo-13-propan-2-yl-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 171361679
[(4S)-4-[[(2S)-2-[[(2S)-2-[[(3R,8R,11S,17S,20S,22R)-3-[[(2R)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-(4-methylphenyl)propanoyl]amino]-5-oxohexanoyl]amino]-17-[(4-hydroxy-3-iodophenyl)methyl]-22-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosane-8-carbonyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(ethylamino)-5-oxopentanoyl]-tritylazanide
CID 58877468
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexanoylamino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 175667456

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)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-[(3R,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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-3-[[(2S)-3-(1H-imidazol-2-yl)-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]propanoyl]amino]-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;5-[[6-(ethylamino)-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]benzoic acid?
The IUPAC name of 2-[(3R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)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-[(3R,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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-3-[[(2S)-3-(1H-imidazol-2-yl)-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]propanoyl]amino]-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;5-[[6-(ethylamino)-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]benzoic acid (CID 162079822) is 2-[(3R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)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-[(3R,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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-3-[[(2S)-3-(1H-imidazol-2-yl)-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]propanoyl]amino]-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;5-[[6-(ethylamino)-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 2-[(3R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)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-[(3R,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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-3-[[(2S)-3-(1H-imidazol-2-yl)-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]propanoyl]amino]-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;5-[[6-(ethylamino)-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]benzoic acid?
The canonical SMILES for 2-[(3R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)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-[(3R,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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-3-[[(2S)-3-(1H-imidazol-2-yl)-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]propanoyl]amino]-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;5-[[6-(ethylamino)-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]benzoic acid is CCC(C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1CSSC[C@H](NC(=O)[C@H](Cc2ncc[nH]2)NC(=O)[C@@H](C)Cc2ccccc2)C(=O)N2CC(O)C[C@H]2C(=O)N[C@@H](Cc2ccc(O)c(I)c2)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.CCC(C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1CSSC[C@H](NC(=O)[C@H](Cc2ncc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(=O)N2CC(O)C[C@H]2C(=O)N[C@@H](Cc2ccc(O)c(I)c2)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.CCNC(=O)CCCCCNC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCNC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.
What is the InChIKey of 2-[(3R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)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-[(3R,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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-3-[[(2S)-3-(1H-imidazol-2-yl)-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]propanoyl]amino]-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;5-[[6-(ethylamino)-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]benzoic acid?
The InChIKey is ZCEOCGRKVWBWGI-OKVVBLHPSA-N. The full InChI is InChI=1S/C65H89IN16O16S2.C64H88IN15O15S2.C39H37N5O8.C29H29N3O7/c1-8-34(6)54(64(97)73-41(55(67)88)18-32(2)3)81-61(94)45(23-38-27-68-31-71-38)75-62(95)48-29-99-100-30-49(80-59(92)46(25-52-69-16-17-70-52)76-57(90)43(72-35(7)83)21-36-12-10-9-11-13-36)65(98)82-28-39(84)24-50(82)63(96)78-44(22-37-14-15-51(85)40(66)20-37)58(91)77-47(26-53(86)87)60(93)74-42(19-33(4)5)56(89)79-48;1-8-34(6)53(63(94)71-41(54(66)85)18-32(2)3)79-60(91)44(23-38-27-67-31-70-38)74-61(92)47-29-96-97-30-48(78-58(89)45(25-51-68-16-17-69-51)72-55(86)35(7)20-36-12-10-9-11-13-36)64(95)80-28-39(81)24-49(80)62(93)76-43(22-37-14-15-50(82)40(65)21-37)57(88)75-46(26-52(83)84)59(90)73-42(19-33(4)5)56(87)77-47;1-40-37(48)32(17-22-21-42-31-8-5-4-7-26(22)31)44-35(47)9-3-2-6-16-41-39(51)43-23-10-13-27(30(18-23)38(49)50)36-28-14-11-24(45)19-33(28)52-34-20-25(46)12-15-29(34)36;1-2-30-26(35)6-4-3-5-13-31-29(38)32-17-7-10-20(23(14-17)28(36)37)27-21-11-8-18(33)15-24(21)39-25-16-19(34)9-12-22(25)27/h9-17,20,27,31-34,39,41-50,54,84-85H,8,18-19,21-26,28-30H2,1-7H3,(H2,67,88)(H,68,71)(H,69,70)(H,72,83)(H,73,97)(H,74,93)(H,75,95)(H,76,90)(H,77,91)(H,78,96)(H,79,89)(H,80,92)(H,81,94)(H,86,87);9-17,21,27,31-35,39,41-49,53,81-82H,8,18-20,22-26,28-30H2,1-7H3,(H2,66,85)(H,67,70)(H,68,69)(H,71,94)(H,72,86)(H,73,90)(H,74,92)(H,75,88)(H,76,93)(H,77,87)(H,78,89)(H,79,91)(H,83,84);4-5,7-8,10-15,18-21,32,42,45H,2-3,6,9,16-17H2,1H3,(H,40,48)(H,44,47)(H,49,50)(H2,41,43,51);7-12,14-16,33H,2-6,13H2,1H3,(H,30,35)(H,36,37)(H2,31,32,38)/t34?,39?,41-,42-,43-,44-,45-,46-,47-,48?,49-,50-,54-;34?,35-,39?,41-,42-,43-,44-,45-,46-,47?,48-,49-,53-;32-;/m000./s1.
What are the key properties of 2-[(3R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)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-[(3R,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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-3-[[(2S)-3-(1H-imidazol-2-yl)-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]propanoyl]amino]-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;5-[[6-(ethylamino)-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]benzoic acid?
2-[(3R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)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-[(3R,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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-3-[[(2S)-3-(1H-imidazol-2-yl)-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]propanoyl]amino]-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;5-[[6-(ethylamino)-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]benzoic acid has a molecular weight of 4275.41 g/mol, XLogP of 9.60, 78 rotatable bonds, 43 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,11S,14S,17S,20S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-2-yl)propanoyl]amino]-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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)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-[(3R,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]-22-hydroxy-17-[(4-hydroxy-3-iodophenyl)methyl]-3-[[(2S)-3-(1H-imidazol-2-yl)-2-[[(2S)-2-methyl-3-phenylpropanoyl]amino]propanoyl]amino]-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;5-[[6-(ethylamino)-6-oxohexyl]carbamoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 162079822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).