N,N'-bis[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-18-[(4-carbamimidamidophenyl)methyl]-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]butanediamide

C152H210N40O32S4 — CID 45104099

IUPACN,N'-bis[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-18-[(4-carbamimidamidophenyl)methyl]-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]butanediamide
SMILES[H]/N=C(/N)NCCC[C@H](NC(=O)CCC(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(N/C(N)=N/[H])cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC1(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(N/C(N)=N/[H])cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC1(C)C
InChIInChI=1S/C152H210N40O32S4/c1-83(2)65-113-139(217)179-107(73-93-47-55-97(195)56-48-93)145(223)191-63-29-41-111(191)137(215)181-109(127(153)205)81-225-227-151(7,8)125(143(221)183-123(85(5)193)141(219)165-75-117(199)173-103(71-91-43-51-95(52-44-91)169-149(159)160)133(211)175-101(67-87-31-19-15-20-32-87)129(207)167-77-119(201)187(11)79-121(203)189(113)13)185-135(213)105(69-89-35-23-17-24-36-89)177-131(209)99(39-27-61-163-147(155)156)171-115(197)59-60-116(198)172-100(40-28-62-164-148(157)158)132(210)178-106(70-90-37-25-18-26-38-90)136(214)186-126-144(222)184-124(86(6)194)142(220)166-76-118(200)174-104(72-92-45-53-96(54-46-92)170-150(161)162)134(212)176-102(68-88-33-21-16-22-34-88)130(208)168-78-120(202)188(12)80-122(204)190(14)114(66-84(3)4)140(218)180-108(74-94-49-57-98(196)58-50-94)146(224)192-64-30-42-112(192)138(216)182-110(128(154)206)82-226-228-152(126,9)10/h15-26,31-38,43-58,83-86,99-114,123-126,193-196H,27-30,39-42,59-82H2,1-14H3,(H2,153,205)(H2,154,206)(H,165,219)(H,166,220)(H,167,207)(H,168,208)(H,171,197)(H,172,198)(H,173,199)(H,174,200)(H,175,211)(H,176,212)(H,177,209)(H,178,210)(H,179,217)(H,180,218)(H,181,215)(H,182,216)(H,183,221)(H,184,222)(H,185,213)(H,186,214)(H4,155,156,163)(H4,157,158,164)(H4,159,160,169)(H4,161,162,170)/t85-,86-,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,123+,124+,125-,126-/m1/s1
InChIKeyNNQYBCIUENLIPA-LUUGMLRZSA-N
MW3237.87 g/mol
LogP-4.80
Rot. Bonds47

About N,N'-bis[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-18-[(4-carbamimidamidophenyl)methyl]-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]butanediamide

N,N'-bis[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-18-[(4-carbamimidamidophenyl)methyl]-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]butanediamide (PubChem CID 45104099) has the molecular formula C152H210N40O32S4 and a molecular weight of 3237.87 g/mol. Its IUPAC name is N,N'-bis[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-18-[(4-carbamimidamidophenyl)methyl]-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]butanediamide.

Molecular Properties

Compound NameN,N'-bis[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-18-[(4-carbamimidamidophenyl)methyl]-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]butanediamide
PubChem CID45104099
Molecular FormulaC152H210N40O32S4
Molecular Weight3237.87 g/mol
Exact Mass3235.49
IUPAC NameN,N'-bis[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-18-[(4-carbamimidamidophenyl)methyl]-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]butanediamide
SMILES[H]/N=C(/N)NCCC[C@H](NC(=O)CCC(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(N/C(N)=N/[H])cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC1(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(N/C(N)=N/[H])cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC1(C)C
InChIInChI=1S/C152H210N40O32S4/c1-83(2)65-113-139(217)179-107(73-93-47-55-97(195)56-48-93)145(223)191-63-29-41-111(191)137(215)181-109(127(153)205)81-225-227-151(7,8)125(143(221)183-123(85(5)193)141(219)165-75-117(199)173-103(71-91-43-51-95(52-44-91)169-149(159)160)133(211)175-101(67-87-31-19-15-20-32-87)129(207)167-77-119(201)187(11)79-121(203)189(113)13)185-135(213)105(69-89-35-23-17-24-36-89)177-131(209)99(39-27-61-163-147(155)156)171-115(197)59-60-116(198)172-100(40-28-62-164-148(157)158)132(210)178-106(70-90-37-25-18-26-38-90)136(214)186-126-144(222)184-124(86(6)194)142(220)166-76-118(200)174-104(72-92-45-53-96(54-46-92)170-150(161)162)134(212)176-102(68-88-33-21-16-22-34-88)130(208)168-78-120(202)188(12)80-122(204)190(14)114(66-84(3)4)140(218)180-108(74-94-49-57-98(196)58-50-94)146(224)192-64-30-42-112(192)138(216)182-110(128(154)206)82-226-228-152(126,9)10/h15-26,31-38,43-58,83-86,99-114,123-126,193-196H,27-30,39-42,59-82H2,1-14H3,(H2,153,205)(H2,154,206)(H,165,219)(H,166,220)(H,167,207)(H,168,208)(H,171,197)(H,172,198)(H,173,199)(H,174,200)(H,175,211)(H,176,212)(H,177,209)(H,178,210)(H,179,217)(H,180,218)(H,181,215)(H,182,216)(H,183,221)(H,184,222)(H,185,213)(H,186,214)(H4,155,156,163)(H4,157,158,164)(H4,159,160,169)(H4,161,162,170)/t85-,86-,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,123+,124+,125-,126-/m1/s1
InChIKeyNNQYBCIUENLIPA-LUUGMLRZSA-N
XLogP-4.80
TPSA1118.56 Ų
H-Bond Donors38
H-Bond Acceptors40
Rotatable Bonds47
Heavy Atoms228
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003237.87
LogP ≤ 5-4.80
H-Bond Donors ≤ 538
H-Bond Acceptors ≤ 1040

Analyze N,N'-bis[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-18-[(4-carbamimidamidophenyl)methyl]-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]butanediamide with MolForge

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Related Compounds

N'-[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-4-ylmethyl)-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-(2-oxoethyl)butanediamide
CID 45104202
2-amino-N,N'-bis[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-4-ylmethyl)-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide
CID 45104105
N'-[(2S)-1-[[(2S)-1-[[(5S,8S,14S,17R,22R,25S,31S,34S,37R)-34-benzyl-17-carbamoyl-25-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-4-ylmethyl)-4,21,21-trimethyl-5-(2-methylpropyl)-3,6,9,15,23,26,29,32,35,41-decaoxo-19,20-dithia-1,4,7,10,16,24,27,30,33,36-decazatricyclo[35.3.1.010,14]hentetracontan-22-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-[2-[[2-[[(2S)-1-[[(2S)-1-[[(5S,8S,14S,17R,22R,25S,31S,34S,37R)-34-benzyl-17-carbamoyl-25-[(1R)-1-hydroxyethyl]-8-[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-4-ylmethyl)-4,21,21-trimethyl-5-(2-methylpropyl)-3,6,9,15,23,26,29,32,35,41-decaoxo-19,20-dithia-1,4,7,10,16,24,27,30,33,36-decazatricyclo[35.3.1.010,14]hentetracontan-22-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]ethyl]butanediamide
CID 45104093
2-[[2-[3-[3-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl-[3-[3-[2-[[(2S)-1-[[(4S,7S,16S,19S,25S,28S,36S,39S)-36-[[(2S)-4-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-16-benzyl-25-[(1R)-1-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-19-(1H-imidazol-4-ylmethyl)-8,11-dimethyl-7-(2-methylpropyl)-2,3,6,9,12,15,18,21,24,27,30,38-dodecaoxo-1,5,8,11,14,17,20,23,26,31,37-undecazabicyclo[37.3.0]dotetracontan-28-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanylpropanoylamino]propyl]amino]acetyl]amino]acetic acid
CID 46883961
2-[(3R,8R,11S,14S,20S,23S,26S,29S,32S,35S,38S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-11-benzyl-29-[(2S)-butan-2-yl]-26-(hydroxymethyl)-23,32-bis[(4-hydroxyphenyl)methyl]-35-(2-methylpropyl)-2,10,13,19,22,25,28,31,34,37-decaoxo-5,6-dithia-1,9,12,18,21,24,27,30,33,36-decazatricyclo[36.3.0.014,18]hentetracontan-20-yl]acetic acid
CID 175755234
(1R,10S,13S,16S,22S,25R,28S,31S,34S,40S,43S,46S,49R,54R,60S,63S,69R,72S,75S,78S,81S,88R,91S)-13-(2-amino-2-oxoethyl)-43-(3-amino-3-oxopropyl)-54-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-40,63-dibenzyl-16,28-bis(3-carbamimidamidopropyl)-31,81,91-tris(carboxymethyl)-34-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-72-methyl-75-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,44,47,55,61,64,67,70,73,76,79,82,90,93-pentacosaoxo-78-propan-2-yl-51,52,85,86,95,96-hexathia-3,6,12,15,18,24,27,30,33,36,39,42,45,48,56,62,65,68,71,74,77,80,83,89,92-pentacosazahexacyclo[47.34.10.425,69.06,10.018,22.056,60]heptanonacontane-88-carboxylic acid
CID 71527335
(1R,10S,13S,16S,22S,25R,28S,31S,34S,40S,43S,46S,49R,54R,60S,63S,69R,72S,75S,78S,81S,88R,91S)-13-(2-amino-2-oxoethyl)-54-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-40,63-dibenzyl-16,28-bis(3-carbamimidamidopropyl)-43-(2-carboxyethyl)-31,81,91-tris(carboxymethyl)-34-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-72-methyl-75-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,44,47,55,61,64,67,70,73,76,79,82,90,93-pentacosaoxo-78-propan-2-yl-51,52,85,86,95,96-hexathia-3,6,12,15,18,24,27,30,33,36,39,42,45,48,56,62,65,68,71,74,77,80,83,89,92-pentacosazahexacyclo[47.34.10.425,69.06,10.018,22.056,60]heptanonacontane-88-carboxylic acid
CID 71527336
2-[(1R,4R,7S,10S,13S,19S,22S,25S,28S,31S,34R,43S,46S,49S,55S,58S,64S)-4,10-bis(4-aminobutyl)-34,64-dibenzyl-22-[(2S)-butan-2-yl]-19,25,28,49-tetrakis(3-carbamimidamidopropyl)-43-[(4-hydroxyphenyl)methyl]-7,31-bis(2-methylpropyl)-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48,51,54,57,63,66-icosaoxo-68,69-dithia-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47,50,53,56,62,65-icosazatetracyclo[44.20.4.013,17.058,62]heptacontan-55-yl]acetic acid
CID 166630789
(2S)-2-[[(2S)-2-[[(2S)-2-[[(1R,2aR,4S,7S,7aR,10aS,13S,16S,16aS,19S,19aS,22S,28S,31S,34S,37S,40S,43S,46S,49R,54R,57S,60S,66S,69S,72S,75S,78R,81S,87S,93S,99S)-2a-amino-7,37-bis(4-aminobutyl)-69-(2-amino-2-oxoethyl)-28,99-bis[(2S)-butan-2-yl]-57-(3-carbamimidamidopropyl)-72,93-bis(2-carboxyethyl)-66,75-bis(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-10a,40-bis(hydroxymethyl)-34,43,46-tris[(4-hydroxyphenyl)methyl]-22-(1H-imidazol-4-ylmethyl)-31-(1H-indol-3-ylmethyl)-4,16a,19-tris(2-methylpropyl)-1a,2,5,8,8a,11a,14,14a,17,17a,20,20a,23,26,27a,29,32,35,38,41,44,47,56,59,65,68,71,74,77,80,86,89,92,95,98-pentatriacontaoxo-19a,87-di(propan-2-yl)-4a,5a,23a,24a,51,52-hexathia-a,3,6,9,9a,12a,15,15a,18,18a,21,21a,24,26a,27,30,33,36,39,42,45,48,55,58,64,67,70,73,76,79,85,88,91,94,97-pentatriacontazahexacyclo[76.43.4.254,107.09,13.060,64.081,85]heptacosahectane-49-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoic acid
CID 146018905
(2S)-2-[[2-[[(1R,4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40R,45R,48S,51R,54S,60S,66S,69R,79S,85S)-40-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-22,25-bis(4-aminobutyl)-60-(2-amino-2-oxoethyl)-37-benzyl-31,48-bis[(2S)-butan-2-yl]-13,16,34,54-tetrakis(3-carbamimidamidopropyl)-4,10-bis(carboxymethyl)-7-(hydroxymethyl)-66-[(4-hydroxyphenyl)methyl]-85-methyl-28-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,46,49,52,55,58,61,64,67,74,80,83,86-pentacosaoxo-42,43,71,72,89,90-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,47,50,53,56,59,62,65,68,75,81,84,87-pentacosazatetracyclo[43.28.14.419,51.075,79]hennonacontane-69-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 171347798
2-[51,80,92-tris(4-aminobutyl)-5a-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)carbamoyl]-9-[(2-amino-4-methylsulfanylbutanoyl)amino]-39,62-bis(3-amino-3-oxopropyl)-24-benzyl-48,86-bis(3-carbamimidamidopropyl)-20a,33-bis(carboxymethyl)-27,30-bis(1-hydroxyethyl)-74-[(4-hydroxyphenyl)methyl]-36-(1H-imidazol-4-ylmethyl)-45-methyl-8a-(2-methylpropyl)-12,42-bis(2-methylsulfanylethyl)-a,3,7a,10,10a,13,15a,18a,19,21a,22,25,28,31,34,37,40,43,46,49,52,61,64,70,73,76,79,82,85,88,91,94,97-tritriacontaoxo-2a,3a,6,7,12a,13a,56,57-octathia-2,6a,9a,11,14,16a,19a,20,22a,23,26,29,32,35,38,41,44,47,50,53,60,63,69,72,75,78,81,84,87,90,93,96,99-tritriacontazahexacyclo[57.41.10.84,54.421,77.014,18.065,69]docosahectan-17a-yl]acetic acid
CID 155885738
(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,51,75,78,87,93-hexakis(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,54,69-tris(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-99-methyl-66-(2-methylpropyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid
CID 122187341

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-18-[(4-carbamimidamidophenyl)methyl]-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]butanediamide?
The IUPAC name of N,N'-bis[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-18-[(4-carbamimidamidophenyl)methyl]-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]butanediamide (CID 45104099) is N,N'-bis[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-18-[(4-carbamimidamidophenyl)methyl]-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]butanediamide.
What is the SMILES notation for N,N'-bis[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-18-[(4-carbamimidamidophenyl)methyl]-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]butanediamide?
The canonical SMILES for N,N'-bis[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-18-[(4-carbamimidamidophenyl)methyl]-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]butanediamide is [H]/N=C(/N)NCCC[C@H](NC(=O)CCC(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(N/C(N)=N/[H])cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC1(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(N/C(N)=N/[H])cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC1(C)C.
What is the InChIKey of N,N'-bis[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-18-[(4-carbamimidamidophenyl)methyl]-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]butanediamide?
The InChIKey is NNQYBCIUENLIPA-LUUGMLRZSA-N. The full InChI is InChI=1S/C152H210N40O32S4/c1-83(2)65-113-139(217)179-107(73-93-47-55-97(195)56-48-93)145(223)191-63-29-41-111(191)137(215)181-109(127(153)205)81-225-227-151(7,8)125(143(221)183-123(85(5)193)141(219)165-75-117(199)173-103(71-91-43-51-95(52-44-91)169-149(159)160)133(211)175-101(67-87-31-19-15-20-32-87)129(207)167-77-119(201)187(11)79-121(203)189(113)13)185-135(213)105(69-89-35-23-17-24-36-89)177-131(209)99(39-27-61-163-147(155)156)171-115(197)59-60-116(198)172-100(40-28-62-164-148(157)158)132(210)178-106(70-90-37-25-18-26-38-90)136(214)186-126-144(222)184-124(86(6)194)142(220)166-76-118(200)174-104(72-92-45-53-96(54-46-92)170-150(161)162)134(212)176-102(68-88-33-21-16-22-34-88)130(208)168-78-120(202)188(12)80-122(204)190(14)114(66-84(3)4)140(218)180-108(74-94-49-57-98(196)58-50-94)146(224)192-64-30-42-112(192)138(216)182-110(128(154)206)82-226-228-152(126,9)10/h15-26,31-38,43-58,83-86,99-114,123-126,193-196H,27-30,39-42,59-82H2,1-14H3,(H2,153,205)(H2,154,206)(H,165,219)(H,166,220)(H,167,207)(H,168,208)(H,171,197)(H,172,198)(H,173,199)(H,174,200)(H,175,211)(H,176,212)(H,177,209)(H,178,210)(H,179,217)(H,180,218)(H,181,215)(H,182,216)(H,183,221)(H,184,222)(H,185,213)(H,186,214)(H4,155,156,163)(H4,157,158,164)(H4,159,160,169)(H4,161,162,170)/t85-,86-,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,123+,124+,125-,126-/m1/s1.
What are the key properties of N,N'-bis[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-18-[(4-carbamimidamidophenyl)methyl]-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]butanediamide?
N,N'-bis[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-18-[(4-carbamimidamidophenyl)methyl]-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]butanediamide has a molecular weight of 3237.87 g/mol, XLogP of -4.80, 47 rotatable bonds, 38 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-18-[(4-carbamimidamidophenyl)methyl]-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]butanediamide is sourced from PubChem (CID 45104099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).