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

C145H203N39O32S4 — CID 45104105

IUPAC2-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
SMILES[H]/N=C(/N)NCCC[C@H](NC(=O)CCC(N)C(=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](Cc2c[nH]cn2)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](Cc2c[nH]cn2)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/C145H203N39O32S4/c1-79(2)57-108-134(209)171-102(63-87-43-47-91(187)48-44-87)140(215)183-55-29-41-106(183)132(207)173-104(121(147)196)75-217-219-144(7,8)119(138(213)175-117(81(5)185)136(211)157-69-111(190)164-100(65-89-67-153-77-161-89)128(203)167-96(59-83-31-19-15-20-32-83)124(199)159-71-113(192)179(11)73-115(194)181(108)13)177-130(205)98(61-85-35-23-17-24-36-85)169-126(201)94(39-27-53-155-142(149)150)163-110(189)52-51-93(146)123(198)166-95(40-28-54-156-143(151)152)127(202)170-99(62-86-37-25-18-26-38-86)131(206)178-120-139(214)176-118(82(6)186)137(212)158-70-112(191)165-101(66-90-68-154-78-162-90)129(204)168-97(60-84-33-21-16-22-34-84)125(200)160-72-114(193)180(12)74-116(195)182(14)109(58-80(3)4)135(210)172-103(64-88-45-49-92(188)50-46-88)141(216)184-56-30-42-107(184)133(208)174-105(122(148)197)76-218-220-145(120,9)10/h15-26,31-38,43-50,67-68,77-82,93-109,117-120,185-188H,27-30,39-42,51-66,69-76,146H2,1-14H3,(H2,147,196)(H2,148,197)(H,153,161)(H,154,162)(H,157,211)(H,158,212)(H,159,199)(H,160,200)(H,163,189)(H,164,190)(H,165,191)(H,166,198)(H,167,203)(H,168,204)(H,169,201)(H,170,202)(H,171,209)(H,172,210)(H,173,207)(H,174,208)(H,175,213)(H,176,214)(H,177,205)(H,178,206)(H4,149,150,155)(H4,151,152,156)/t81-,82-,93?,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,117+,118+,119-,120-/m1/s1
InChIKeyBFJPJCLZBVFWNB-RUNSNLCNSA-N
MW3132.73 g/mol
LogP-6.63
Rot. Bonds46

About 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

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 (PubChem CID 45104105) has the molecular formula C145H203N39O32S4 and a molecular weight of 3132.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID45104105
Molecular FormulaC145H203N39O32S4
Molecular Weight3132.73 g/mol
Exact Mass3130.43
IUPAC Name2-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
SMILES[H]/N=C(/N)NCCC[C@H](NC(=O)CCC(N)C(=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](Cc2c[nH]cn2)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](Cc2c[nH]cn2)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/C145H203N39O32S4/c1-79(2)57-108-134(209)171-102(63-87-43-47-91(187)48-44-87)140(215)183-55-29-41-106(183)132(207)173-104(121(147)196)75-217-219-144(7,8)119(138(213)175-117(81(5)185)136(211)157-69-111(190)164-100(65-89-67-153-77-161-89)128(203)167-96(59-83-31-19-15-20-32-83)124(199)159-71-113(192)179(11)73-115(194)181(108)13)177-130(205)98(61-85-35-23-17-24-36-85)169-126(201)94(39-27-53-155-142(149)150)163-110(189)52-51-93(146)123(198)166-95(40-28-54-156-143(151)152)127(202)170-99(62-86-37-25-18-26-38-86)131(206)178-120-139(214)176-118(82(6)186)137(212)158-70-112(191)165-101(66-90-68-154-78-162-90)129(204)168-97(60-84-33-21-16-22-34-84)125(200)160-72-114(193)180(12)74-116(195)182(14)109(58-80(3)4)135(210)172-103(64-88-45-49-92(188)50-46-88)141(216)184-56-30-42-107(184)133(208)174-105(122(148)197)76-218-220-145(120,9)10/h15-26,31-38,43-50,67-68,77-82,93-109,117-120,185-188H,27-30,39-42,51-66,69-76,146H2,1-14H3,(H2,147,196)(H2,148,197)(H,153,161)(H,154,162)(H,157,211)(H,158,212)(H,159,199)(H,160,200)(H,163,189)(H,164,190)(H,165,191)(H,166,198)(H,167,203)(H,168,204)(H,169,201)(H,170,202)(H,171,209)(H,172,210)(H,173,207)(H,174,208)(H,175,213)(H,176,214)(H,177,205)(H,178,206)(H4,149,150,155)(H4,151,152,156)/t81-,82-,93?,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,117+,118+,119-,120-/m1/s1
InChIKeyBFJPJCLZBVFWNB-RUNSNLCNSA-N
XLogP-6.63
TPSA1078.14 Ų
H-Bond Donors35
H-Bond Acceptors41
Rotatable Bonds46
Heavy Atoms220
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003132.73
LogP ≤ 5-6.63
H-Bond Donors ≤ 535
H-Bond Acceptors ≤ 1041

Analyze 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 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
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
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-[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
(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
(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-[(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,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
3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-3,36-bis(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-15,27-bis[(1R)-1-hydroxyethyl]-39-[(4-hydroxyphenyl)methyl]-48-(1H-imidazol-4-ylmethyl)-2,5,8,14,17,20,26,29,32,35,38,41,44,47,50,53,56-heptadecaoxo-30,51,54-tri(propan-2-yl)-1,4,7,13,16,19,25,28,31,34,37,40,43,46,49,52,55-heptadecazatetracyclo[55.3.0.09,13.021,25]hexacontan-6-yl]propanoic acid
CID 24895775
(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)-10,51,75,87-tetrakis(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,54,69,78-tetrakis(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 122187302

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(/N)NCCC[C@H](NC(=O)CCC(N)C(=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](Cc2c[nH]cn2)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](Cc2c[nH]cn2)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 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?
The InChIKey is BFJPJCLZBVFWNB-RUNSNLCNSA-N. The full InChI is InChI=1S/C145H203N39O32S4/c1-79(2)57-108-134(209)171-102(63-87-43-47-91(187)48-44-87)140(215)183-55-29-41-106(183)132(207)173-104(121(147)196)75-217-219-144(7,8)119(138(213)175-117(81(5)185)136(211)157-69-111(190)164-100(65-89-67-153-77-161-89)128(203)167-96(59-83-31-19-15-20-32-83)124(199)159-71-113(192)179(11)73-115(194)181(108)13)177-130(205)98(61-85-35-23-17-24-36-85)169-126(201)94(39-27-53-155-142(149)150)163-110(189)52-51-93(146)123(198)166-95(40-28-54-156-143(151)152)127(202)170-99(62-86-37-25-18-26-38-86)131(206)178-120-139(214)176-118(82(6)186)137(212)158-70-112(191)165-101(66-90-68-154-78-162-90)129(204)168-97(60-84-33-21-16-22-34-84)125(200)160-72-114(193)180(12)74-116(195)182(14)109(58-80(3)4)135(210)172-103(64-88-45-49-92(188)50-46-88)141(216)184-56-30-42-107(184)133(208)174-105(122(148)197)76-218-220-145(120,9)10/h15-26,31-38,43-50,67-68,77-82,93-109,117-120,185-188H,27-30,39-42,51-66,69-76,146H2,1-14H3,(H2,147,196)(H2,148,197)(H,153,161)(H,154,162)(H,157,211)(H,158,212)(H,159,199)(H,160,200)(H,163,189)(H,164,190)(H,165,191)(H,166,198)(H,167,203)(H,168,204)(H,169,201)(H,170,202)(H,171,209)(H,172,210)(H,173,207)(H,174,208)(H,175,213)(H,176,214)(H,177,205)(H,178,206)(H4,149,150,155)(H4,151,152,156)/t81-,82-,93?,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,117+,118+,119-,120-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 3132.73 g/mol, XLogP of -6.63, 46 rotatable bonds, 35 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45104105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).