2-[(3R,9S,15R)-12-[4-[3-[3-[3-amino-2-[[(9S)-9-[[5-[[8-[[5-[[(2S)-10-[[1-amino-3-[1-[3-[4-[(3R,9S,15R)-15-benzyl-9-(3-carbamimidamidopropyl)-3-(carboxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-10-(4-hydroxyphenyl)-8-oxodecanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]butyl]-15-benzyl-9-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid;N-[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]-N'-[8-[[5-[[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]pentanediamide;2-[(2R,5R,11R)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7-triazacyclopentadec-2-yl]acetic acid;hydrate

C230H344N54O55S4 — CID 159780425

IUPAC2-[(3R,9S,15R)-12-[4-[3-[3-[3-amino-2-[[(9S)-9-[[5-[[8-[[5-[[(2S)-10-[[1-amino-3-[1-[3-[4-[(3R,9S,15R)-15-benzyl-9-(3-carbamimidamidopropyl)-3-(carboxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-10-(4-hydroxyphenyl)-8-oxodecanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]butyl]-15-benzyl-9-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid;N-[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]-N'-[8-[[5-[[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]pentanediamide;2-[(2R,5R,11R)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7-triazacyclopentadec-2-yl]acetic acid;hydrate
SMILESNC(=O)[C@H](CS)NC(=O)CCCCCCC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCC(=O)NC12CNCCNCC(NC(=O)CCCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)CCCCCCC(=O)N[C@@H](CS)C(N)=O)(CNCCNC1)CNCCNC2.NC(N)=NCCC[C@@H]1CC(=O)C(CCCCNC(=O)CCN2C(=O)C=CC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)O)NC(=O)CCC1=O.O.[H]/N=C(\N)NCCC[C@@H]1NC(=O)C(CCCCNC(=O)CCN2C(=O)CC(SCC(NC(=O)CCCCCCC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CCCC(=O)NC34CNCCNCC(NC(=O)CCCC(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)CCCCCCC(=O)NC(CSC5CC(=O)N(CCC(=O)NCCCCC6CC(=O)[C@@H](Cc7ccccc7)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC6=O)C5=O)C(N)=O)(CNCCNC3)CNCCNC4)C(N)=O)C2=O)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC1=O
InChIInChI=1S/C132H194N32O32S2.C62H100N14O12S2.C36H48N8O10.H2O/c133-119(187)97(73-197-103-69-115(181)163(127(103)195)59-47-105(171)145-49-17-15-27-85-65-101(169)93(61-81-23-7-5-8-24-81)159-125(193)95(67-117(183)184)153-113(179)71-149-123(191)89(157-121(85)189)29-21-51-147-129(135)136)155-107(173)33-13-3-1-11-31-99(167)91(63-83-39-43-87(165)44-40-83)151-109(175)35-19-37-111(177)161-131-75-139-53-56-142-78-132(79-143-57-54-140-76-131,80-144-58-55-141-77-131)162-112(178)38-20-36-110(176)152-92(64-84-41-45-88(166)46-42-84)100(168)32-12-2-4-14-34-108(174)156-98(120(134)188)74-198-104-70-116(182)164(128(104)196)60-48-106(172)146-50-18-16-28-86-66-102(170)94(62-82-25-9-6-10-26-82)160-126(194)96(68-118(185)186)154-114(180)72-150-124(192)90(158-122(86)190)30-22-52-148-130(137)138;63-59(87)49(35-89)73-53(81)13-7-3-1-5-11-51(79)47(33-43-19-23-45(77)24-20-43)71-55(83)15-9-17-57(85)75-61-37-65-27-30-68-40-62(41-69-31-28-66-38-61,42-70-32-29-67-39-61)76-58(86)18-10-16-56(84)72-48(34-44-21-25-46(78)26-22-44)52(80)12-6-2-4-8-14-54(82)74-50(36-90)60(64)88;37-36(38)40-17-6-9-23-20-28(46)24(10-4-5-16-39-29(47)15-18-44-31(49)13-14-32(44)50)42-34(53)25(19-22-7-2-1-3-8-22)43-35(54)26(21-33(51)52)41-30(48)12-11-27(23)45;/h5-10,23-26,39-46,85-86,89-98,103-104,139-144,165-166H,1-4,11-22,27-38,47-80H2,(H2,133,187)(H2,134,188)(H,145,171)(H,146,172)(H,149,191)(H,150,192)(H,151,175)(H,152,176)(H,153,179)(H,154,180)(H,155,173)(H,156,174)(H,157,189)(H,158,190)(H,159,193)(H,160,194)(H,161,177)(H,162,178)(H,183,184)(H,185,186)(H4,135,136,147)(H4,137,138,148);19-26,47-50,65-70,77-78,89-90H,1-18,27-42H2,(H2,63,87)(H2,64,88)(H,71,83)(H,72,84)(H,73,81)(H,74,82)(H,75,85)(H,76,86);1-3,7-8,13-14,23-26H,4-6,9-12,15-21H2,(H,39,47)(H,41,48)(H,42,53)(H,43,54)(H,51,52)(H4,37,38,40);1H2/t85?,86?,89-,90-,91-,92-,93+,94+,95+,96+,97?,98?,103?,104?,131?,132?;47-,48-,49-,50-,61?,62?;23-,24?,25-,26-;/m001./s1
InChIKeyHMGQUIODIQDROB-VKXWGSLZSA-N
MW4873.87 g/mol
LogP-8.40
Rot. Bonds128

About 2-[(3R,9S,15R)-12-[4-[3-[3-[3-amino-2-[[(9S)-9-[[5-[[8-[[5-[[(2S)-10-[[1-amino-3-[1-[3-[4-[(3R,9S,15R)-15-benzyl-9-(3-carbamimidamidopropyl)-3-(carboxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-10-(4-hydroxyphenyl)-8-oxodecanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]butyl]-15-benzyl-9-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid;N-[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]-N'-[8-[[5-[[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]pentanediamide;2-[(2R,5R,11R)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7-triazacyclopentadec-2-yl]acetic acid;hydrate

2-[(3R,9S,15R)-12-[4-[3-[3-[3-amino-2-[[(9S)-9-[[5-[[8-[[5-[[(2S)-10-[[1-amino-3-[1-[3-[4-[(3R,9S,15R)-15-benzyl-9-(3-carbamimidamidopropyl)-3-(carboxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-10-(4-hydroxyphenyl)-8-oxodecanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]butyl]-15-benzyl-9-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid;N-[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]-N'-[8-[[5-[[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]pentanediamide;2-[(2R,5R,11R)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7-triazacyclopentadec-2-yl]acetic acid;hydrate (PubChem CID 159780425) has the molecular formula C230H344N54O55S4 and a molecular weight of 4873.87 g/mol. Its IUPAC name is 2-[(3R,9S,15R)-12-[4-[3-[3-[3-amino-2-[[(9S)-9-[[5-[[8-[[5-[[(2S)-10-[[1-amino-3-[1-[3-[4-[(3R,9S,15R)-15-benzyl-9-(3-carbamimidamidopropyl)-3-(carboxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-10-(4-hydroxyphenyl)-8-oxodecanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]butyl]-15-benzyl-9-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid;N-[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]-N'-[8-[[5-[[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]pentanediamide;2-[(2R,5R,11R)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7-triazacyclopentadec-2-yl]acetic acid;hydrate.

Molecular Properties

Compound Name2-[(3R,9S,15R)-12-[4-[3-[3-[3-amino-2-[[(9S)-9-[[5-[[8-[[5-[[(2S)-10-[[1-amino-3-[1-[3-[4-[(3R,9S,15R)-15-benzyl-9-(3-carbamimidamidopropyl)-3-(carboxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-10-(4-hydroxyphenyl)-8-oxodecanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]butyl]-15-benzyl-9-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid;N-[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]-N'-[8-[[5-[[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]pentanediamide;2-[(2R,5R,11R)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7-triazacyclopentadec-2-yl]acetic acid;hydrate
PubChem CID159780425
Molecular FormulaC230H344N54O55S4
Molecular Weight4873.87 g/mol
Exact Mass4870.47
IUPAC Name2-[(3R,9S,15R)-12-[4-[3-[3-[3-amino-2-[[(9S)-9-[[5-[[8-[[5-[[(2S)-10-[[1-amino-3-[1-[3-[4-[(3R,9S,15R)-15-benzyl-9-(3-carbamimidamidopropyl)-3-(carboxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-10-(4-hydroxyphenyl)-8-oxodecanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]butyl]-15-benzyl-9-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid;N-[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]-N'-[8-[[5-[[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]pentanediamide;2-[(2R,5R,11R)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7-triazacyclopentadec-2-yl]acetic acid;hydrate
SMILESNC(=O)[C@H](CS)NC(=O)CCCCCCC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCC(=O)NC12CNCCNCC(NC(=O)CCCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)CCCCCCC(=O)N[C@@H](CS)C(N)=O)(CNCCNC1)CNCCNC2.NC(N)=NCCC[C@@H]1CC(=O)C(CCCCNC(=O)CCN2C(=O)C=CC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)O)NC(=O)CCC1=O.O.[H]/N=C(\N)NCCC[C@@H]1NC(=O)C(CCCCNC(=O)CCN2C(=O)CC(SCC(NC(=O)CCCCCCC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CCCC(=O)NC34CNCCNCC(NC(=O)CCCC(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)CCCCCCC(=O)NC(CSC5CC(=O)N(CCC(=O)NCCCCC6CC(=O)[C@@H](Cc7ccccc7)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC6=O)C5=O)C(N)=O)(CNCCNC3)CNCCNC4)C(N)=O)C2=O)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC1=O
InChIInChI=1S/C132H194N32O32S2.C62H100N14O12S2.C36H48N8O10.H2O/c133-119(187)97(73-197-103-69-115(181)163(127(103)195)59-47-105(171)145-49-17-15-27-85-65-101(169)93(61-81-23-7-5-8-24-81)159-125(193)95(67-117(183)184)153-113(179)71-149-123(191)89(157-121(85)189)29-21-51-147-129(135)136)155-107(173)33-13-3-1-11-31-99(167)91(63-83-39-43-87(165)44-40-83)151-109(175)35-19-37-111(177)161-131-75-139-53-56-142-78-132(79-143-57-54-140-76-131,80-144-58-55-141-77-131)162-112(178)38-20-36-110(176)152-92(64-84-41-45-88(166)46-42-84)100(168)32-12-2-4-14-34-108(174)156-98(120(134)188)74-198-104-70-116(182)164(128(104)196)60-48-106(172)146-50-18-16-28-86-66-102(170)94(62-82-25-9-6-10-26-82)160-126(194)96(68-118(185)186)154-114(180)72-150-124(192)90(158-122(86)190)30-22-52-148-130(137)138;63-59(87)49(35-89)73-53(81)13-7-3-1-5-11-51(79)47(33-43-19-23-45(77)24-20-43)71-55(83)15-9-17-57(85)75-61-37-65-27-30-68-40-62(41-69-31-28-66-38-61,42-70-32-29-67-39-61)76-58(86)18-10-16-56(84)72-48(34-44-21-25-46(78)26-22-44)52(80)12-6-2-4-8-14-54(82)74-50(36-90)60(64)88;37-36(38)40-17-6-9-23-20-28(46)24(10-4-5-16-39-29(47)15-18-44-31(49)13-14-32(44)50)42-34(53)25(19-22-7-2-1-3-8-22)43-35(54)26(21-33(51)52)41-30(48)12-11-27(23)45;/h5-10,23-26,39-46,85-86,89-98,103-104,139-144,165-166H,1-4,11-22,27-38,47-80H2,(H2,133,187)(H2,134,188)(H,145,171)(H,146,172)(H,149,191)(H,150,192)(H,151,175)(H,152,176)(H,153,179)(H,154,180)(H,155,173)(H,156,174)(H,157,189)(H,158,190)(H,159,193)(H,160,194)(H,161,177)(H,162,178)(H,183,184)(H,185,186)(H4,135,136,147)(H4,137,138,148);19-26,47-50,65-70,77-78,89-90H,1-18,27-42H2,(H2,63,87)(H2,64,88)(H,71,83)(H,72,84)(H,73,81)(H,74,82)(H,75,85)(H,76,86);1-3,7-8,13-14,23-26H,4-6,9-12,15-21H2,(H,39,47)(H,41,48)(H,42,53)(H,43,54)(H,51,52)(H4,37,38,40);1H2/t85?,86?,89-,90-,91-,92-,93+,94+,95+,96+,97?,98?,103?,104?,131?,132?;47-,48-,49-,50-,61?,62?;23-,24?,25-,26-;/m001./s1
InChIKeyHMGQUIODIQDROB-VKXWGSLZSA-N
XLogP-8.40
TPSA1734.54 Ų
H-Bond Donors59
H-Bond Acceptors70
Rotatable Bonds128
Heavy Atoms343
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004873.87
LogP ≤ 5-8.40
H-Bond Donors ≤ 559
H-Bond Acceptors ≤ 1070

Analyze 2-[(3R,9S,15R)-12-[4-[3-[3-[3-amino-2-[[(9S)-9-[[5-[[8-[[5-[[(2S)-10-[[1-amino-3-[1-[3-[4-[(3R,9S,15R)-15-benzyl-9-(3-carbamimidamidopropyl)-3-(carboxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-10-(4-hydroxyphenyl)-8-oxodecanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]butyl]-15-benzyl-9-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid;N-[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]-N'-[8-[[5-[[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]pentanediamide;2-[(2R,5R,11R)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7-triazacyclopentadec-2-yl]acetic acid;hydrate with MolForge

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Related Compounds

2-[4-[4-[[(2S)-6-[3-[3-[3-[4-[(3S,9S,12R,15R)-9-(5-amino-5-iminopentyl)-3-(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-[bis[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7-[1-carboxy-4-[[(2S)-6-[3-[3-[3-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(ethanimidoylamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxo-1-[3-[[2-[4,7,10-tris(carboxymethyl)-7-methyl-1,4,10-triaza-7-azoniacyclododec-1-yl]acetyl]amino]propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]hexan-2-yl]amino]-4-oxobutyl]-1,4,7-triazonan-1-yl]-5-[[(2S)-10-[3-[3-[4-[(3S,6R,9S,15S)-15-(3-carbamimidamidopropyl)-9-(carboxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]butylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-1,8-dioxo-1-[[5-oxo-6-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexyl]-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]decan-2-yl]amino]-5-oxopentanoic acid;gadolinium;gadolinium(3+);methane
CID 162271018
2-[(2S,5S,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-(4-hydroxyphenyl)propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 101163037
2-[(2S,5S,11S,14S)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2-[4-(3-sulfanylpropanoylamino)butyl]-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid
CID 161405331
2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethoxy]iminopentylidene]amino]oxy-N-[3-[(6S,9S,12R,15R)-9-(3-carbamimidamidopropyl)-15-[(4-hydroxyphenyl)methyl]-6-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]propyl]acetamide;pentanedial
CID 172945888
2-[(2R,8R,11R,14S)-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-[4-(5-methylhexanoylamino)butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 163476548
2-[(2S,8R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[2-[2,5-dioxo-1-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]pyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 155257699
2-[(2R,5S,11S,14R)-14-benzyl-2-[4-[[2-[1-[2-[[2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]butyl]-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid
CID 157208684
2-[5-[3-(diaminomethylideneamino)propyl]-2-(6,10-dioxotridecyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid
CID 158661315
2-[(2S,5S,11S,14S)-2-[4-[[2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]butyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]acetic acid
CID 161465096
5-[[8-[[5-[[1-[[6-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid
CID 130207346
2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;gallium-68(3+)
CID 56643438
2-[(5S,8R,11S,14R)-11-(4-aminobutyl)-14-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid;2-[(2S,5R,8S,11S)-11-(5-amino-5-iminopentyl)-5-benzyl-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid;2-[(5S,8R,11S,14R)-8-benzyl-14-[3-(diaminomethylideneamino)propyl]-11-[4-[[6-[(2-fluoropropanoylamino)methyl]-3,4-dihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-5-yl]acetic acid
CID 161061790

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,9S,15R)-12-[4-[3-[3-[3-amino-2-[[(9S)-9-[[5-[[8-[[5-[[(2S)-10-[[1-amino-3-[1-[3-[4-[(3R,9S,15R)-15-benzyl-9-(3-carbamimidamidopropyl)-3-(carboxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-10-(4-hydroxyphenyl)-8-oxodecanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]butyl]-15-benzyl-9-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid;N-[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]-N'-[8-[[5-[[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]pentanediamide;2-[(2R,5R,11R)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7-triazacyclopentadec-2-yl]acetic acid;hydrate?
The IUPAC name of 2-[(3R,9S,15R)-12-[4-[3-[3-[3-amino-2-[[(9S)-9-[[5-[[8-[[5-[[(2S)-10-[[1-amino-3-[1-[3-[4-[(3R,9S,15R)-15-benzyl-9-(3-carbamimidamidopropyl)-3-(carboxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-10-(4-hydroxyphenyl)-8-oxodecanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]butyl]-15-benzyl-9-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid;N-[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]-N'-[8-[[5-[[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]pentanediamide;2-[(2R,5R,11R)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7-triazacyclopentadec-2-yl]acetic acid;hydrate (CID 159780425) is 2-[(3R,9S,15R)-12-[4-[3-[3-[3-amino-2-[[(9S)-9-[[5-[[8-[[5-[[(2S)-10-[[1-amino-3-[1-[3-[4-[(3R,9S,15R)-15-benzyl-9-(3-carbamimidamidopropyl)-3-(carboxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-10-(4-hydroxyphenyl)-8-oxodecanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]butyl]-15-benzyl-9-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid;N-[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]-N'-[8-[[5-[[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]pentanediamide;2-[(2R,5R,11R)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7-triazacyclopentadec-2-yl]acetic acid;hydrate.
What is the SMILES notation for 2-[(3R,9S,15R)-12-[4-[3-[3-[3-amino-2-[[(9S)-9-[[5-[[8-[[5-[[(2S)-10-[[1-amino-3-[1-[3-[4-[(3R,9S,15R)-15-benzyl-9-(3-carbamimidamidopropyl)-3-(carboxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-10-(4-hydroxyphenyl)-8-oxodecanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]butyl]-15-benzyl-9-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid;N-[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]-N'-[8-[[5-[[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]pentanediamide;2-[(2R,5R,11R)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7-triazacyclopentadec-2-yl]acetic acid;hydrate?
The canonical SMILES for 2-[(3R,9S,15R)-12-[4-[3-[3-[3-amino-2-[[(9S)-9-[[5-[[8-[[5-[[(2S)-10-[[1-amino-3-[1-[3-[4-[(3R,9S,15R)-15-benzyl-9-(3-carbamimidamidopropyl)-3-(carboxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-10-(4-hydroxyphenyl)-8-oxodecanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]butyl]-15-benzyl-9-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid;N-[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]-N'-[8-[[5-[[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]pentanediamide;2-[(2R,5R,11R)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7-triazacyclopentadec-2-yl]acetic acid;hydrate is NC(=O)[C@H](CS)NC(=O)CCCCCCC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCC(=O)NC12CNCCNCC(NC(=O)CCCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)CCCCCCC(=O)N[C@@H](CS)C(N)=O)(CNCCNC1)CNCCNC2.NC(N)=NCCC[C@@H]1CC(=O)C(CCCCNC(=O)CCN2C(=O)C=CC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)O)NC(=O)CCC1=O.O.[H]/N=C(\N)NCCC[C@@H]1NC(=O)C(CCCCNC(=O)CCN2C(=O)CC(SCC(NC(=O)CCCCCCC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CCCC(=O)NC34CNCCNCC(NC(=O)CCCC(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)CCCCCCC(=O)NC(CSC5CC(=O)N(CCC(=O)NCCCCC6CC(=O)[C@@H](Cc7ccccc7)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC6=O)C5=O)C(N)=O)(CNCCNC3)CNCCNC4)C(N)=O)C2=O)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC1=O.
What is the InChIKey of 2-[(3R,9S,15R)-12-[4-[3-[3-[3-amino-2-[[(9S)-9-[[5-[[8-[[5-[[(2S)-10-[[1-amino-3-[1-[3-[4-[(3R,9S,15R)-15-benzyl-9-(3-carbamimidamidopropyl)-3-(carboxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-10-(4-hydroxyphenyl)-8-oxodecanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]butyl]-15-benzyl-9-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid;N-[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]-N'-[8-[[5-[[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]pentanediamide;2-[(2R,5R,11R)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7-triazacyclopentadec-2-yl]acetic acid;hydrate?
The InChIKey is HMGQUIODIQDROB-VKXWGSLZSA-N. The full InChI is InChI=1S/C132H194N32O32S2.C62H100N14O12S2.C36H48N8O10.H2O/c133-119(187)97(73-197-103-69-115(181)163(127(103)195)59-47-105(171)145-49-17-15-27-85-65-101(169)93(61-81-23-7-5-8-24-81)159-125(193)95(67-117(183)184)153-113(179)71-149-123(191)89(157-121(85)189)29-21-51-147-129(135)136)155-107(173)33-13-3-1-11-31-99(167)91(63-83-39-43-87(165)44-40-83)151-109(175)35-19-37-111(177)161-131-75-139-53-56-142-78-132(79-143-57-54-140-76-131,80-144-58-55-141-77-131)162-112(178)38-20-36-110(176)152-92(64-84-41-45-88(166)46-42-84)100(168)32-12-2-4-14-34-108(174)156-98(120(134)188)74-198-104-70-116(182)164(128(104)196)60-48-106(172)146-50-18-16-28-86-66-102(170)94(62-82-25-9-6-10-26-82)160-126(194)96(68-118(185)186)154-114(180)72-150-124(192)90(158-122(86)190)30-22-52-148-130(137)138;63-59(87)49(35-89)73-53(81)13-7-3-1-5-11-51(79)47(33-43-19-23-45(77)24-20-43)71-55(83)15-9-17-57(85)75-61-37-65-27-30-68-40-62(41-69-31-28-66-38-61,42-70-32-29-67-39-61)76-58(86)18-10-16-56(84)72-48(34-44-21-25-46(78)26-22-44)52(80)12-6-2-4-8-14-54(82)74-50(36-90)60(64)88;37-36(38)40-17-6-9-23-20-28(46)24(10-4-5-16-39-29(47)15-18-44-31(49)13-14-32(44)50)42-34(53)25(19-22-7-2-1-3-8-22)43-35(54)26(21-33(51)52)41-30(48)12-11-27(23)45;/h5-10,23-26,39-46,85-86,89-98,103-104,139-144,165-166H,1-4,11-22,27-38,47-80H2,(H2,133,187)(H2,134,188)(H,145,171)(H,146,172)(H,149,191)(H,150,192)(H,151,175)(H,152,176)(H,153,179)(H,154,180)(H,155,173)(H,156,174)(H,157,189)(H,158,190)(H,159,193)(H,160,194)(H,161,177)(H,162,178)(H,183,184)(H,185,186)(H4,135,136,147)(H4,137,138,148);19-26,47-50,65-70,77-78,89-90H,1-18,27-42H2,(H2,63,87)(H2,64,88)(H,71,83)(H,72,84)(H,73,81)(H,74,82)(H,75,85)(H,76,86);1-3,7-8,13-14,23-26H,4-6,9-12,15-21H2,(H,39,47)(H,41,48)(H,42,53)(H,43,54)(H,51,52)(H4,37,38,40);1H2/t85?,86?,89-,90-,91-,92-,93+,94+,95+,96+,97?,98?,103?,104?,131?,132?;47-,48-,49-,50-,61?,62?;23-,24?,25-,26-;/m001./s1.
What are the key properties of 2-[(3R,9S,15R)-12-[4-[3-[3-[3-amino-2-[[(9S)-9-[[5-[[8-[[5-[[(2S)-10-[[1-amino-3-[1-[3-[4-[(3R,9S,15R)-15-benzyl-9-(3-carbamimidamidopropyl)-3-(carboxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-10-(4-hydroxyphenyl)-8-oxodecanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]butyl]-15-benzyl-9-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid;N-[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]-N'-[8-[[5-[[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]pentanediamide;2-[(2R,5R,11R)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7-triazacyclopentadec-2-yl]acetic acid;hydrate?
2-[(3R,9S,15R)-12-[4-[3-[3-[3-amino-2-[[(9S)-9-[[5-[[8-[[5-[[(2S)-10-[[1-amino-3-[1-[3-[4-[(3R,9S,15R)-15-benzyl-9-(3-carbamimidamidopropyl)-3-(carboxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-10-(4-hydroxyphenyl)-8-oxodecanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]butyl]-15-benzyl-9-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid;N-[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]-N'-[8-[[5-[[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]pentanediamide;2-[(2R,5R,11R)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7-triazacyclopentadec-2-yl]acetic acid;hydrate has a molecular weight of 4873.87 g/mol, XLogP of -8.40, 128 rotatable bonds, 59 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,9S,15R)-12-[4-[3-[3-[3-amino-2-[[(9S)-9-[[5-[[8-[[5-[[(2S)-10-[[1-amino-3-[1-[3-[4-[(3R,9S,15R)-15-benzyl-9-(3-carbamimidamidopropyl)-3-(carboxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-12-yl]butylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-10-(4-hydroxyphenyl)-8-oxodecanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]butyl]-15-benzyl-9-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid;N-[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]-N'-[8-[[5-[[(2S)-10-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-(4-hydroxyphenyl)-3,10-dioxodecan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]pentanediamide;2-[(2R,5R,11R)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7-triazacyclopentadec-2-yl]acetic acid;hydrate is sourced from PubChem (CID 159780425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).