3-[(1R,4S,7R,10S,13S,16S,19S,22S,25R,28S,31S,34S,40S,46S,52S,55R,61S,64S,67R,70S,73S,79S,82R,85S,88S,91S,94S,97S)-10-(2-aminoacetyl)-13,19,79-tris(4-aminobutyl)-34,40-bis(2-amino-2-oxoethyl)-97-[(2S)-butan-2-yl]-64-(1-hydroxyethyl)-28-[(1R)-1-hydroxyethyl]-4,88,94-tris(hydroxymethyl)-16,85-bis[(4-hydroxyphenyl)methyl]-73-(1H-indol-3-ylmethyl)-52,91-dimethyl-31-(2-methylpropyl)-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontaoxo-22,70-di(propan-2-yl)-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazapentacyclo[53.47.4.47,67.425,82.042,46]tetradecahectan-61-yl]propanoic acid

C142H214N40O45S6 — CID 155551723

IUPAC3-[(1R,4S,7R,10S,13S,16S,19S,22S,25R,28S,31S,34S,40S,46S,52S,55R,61S,64S,67R,70S,73S,79S,82R,85S,88S,91S,94S,97S)-10-(2-aminoacetyl)-13,19,79-tris(4-aminobutyl)-34,40-bis(2-amino-2-oxoethyl)-97-[(2S)-butan-2-yl]-64-(1-hydroxyethyl)-28-[(1R)-1-hydroxyethyl]-4,88,94-tris(hydroxymethyl)-16,85-bis[(4-hydroxyphenyl)methyl]-73-(1H-indol-3-ylmethyl)-52,91-dimethyl-31-(2-methylpropyl)-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontaoxo-22,70-di(propan-2-yl)-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazapentacyclo[53.47.4.47,67.425,82.042,46]tetradecahectan-61-yl]propanoic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(=O)CN)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](C(C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CSSCC(NC(=O)CNC1=O)C(=O)N[C@@H](CO)C(=O)N4)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC3=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N2
InChIInChI=1S/C142H214N40O45S6/c1-13-68(8)111-136(221)154-55-107(197)160-94-60-229-228-59-93-119(204)152-53-105(195)158-83(37-38-108(198)199)123(208)179-113(72(12)187)140(225)175-97-63-232-231-62-96(173-128(213)91(57-184)170-130(94)215)134(219)181-114(100(190)49-146)141(226)162-81(26-17-20-40-144)121(206)163-85(44-73-29-33-76(188)34-30-73)125(210)161-82(27-18-21-41-145)122(207)176-110(67(6)7)138(223)174-98(133(218)180-112(71(11)186)139(224)166-84(43-65(2)3)124(209)165-88(47-101(147)191)118(203)151-54-106(196)159-89(48-102(148)192)142(227)182-42-22-28-99(182)135(220)153-51-103(193)155-69(9)115(200)171-93)64-233-230-61-95(131(216)164-86(45-74-31-35-77(189)36-32-74)126(211)169-90(56-183)127(212)156-70(10)116(201)168-92(58-185)129(214)178-111)172-120(205)80(25-16-19-39-143)157-104(194)52-150-117(202)87(167-137(222)109(66(4)5)177-132(97)217)46-75-50-149-79-24-15-14-23-78(75)79/h14-15,23-24,29-36,50,65-72,80-99,109-114,149,183-189H,13,16-22,25-28,37-49,51-64,143-146H2,1-12H3,(H2,147,191)(H2,148,192)(H,150,202)(H,151,203)(H,152,204)(H,153,220)(H,154,221)(H,155,193)(H,156,212)(H,157,194)(H,158,195)(H,159,196)(H,160,197)(H,161,210)(H,162,226)(H,163,206)(H,164,216)(H,165,209)(H,166,224)(H,167,222)(H,168,201)(H,169,211)(H,170,215)(H,171,200)(H,172,205)(H,173,213)(H,174,223)(H,175,225)(H,176,207)(H,177,217)(H,178,214)(H,179,208)(H,180,218)(H,181,219)(H,198,199)/t68-,69-,70-,71+,72?,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94?,95-,96-,97-,98-,99-,109-,110-,111-,112-,113-,114-/m0/s1
InChIKeyLZCIRZYVNFQGLN-UIHCKCPXSA-N
MW3393.91 g/mol
LogP-17.82
Rot. Bonds38

About 3-[(1R,4S,7R,10S,13S,16S,19S,22S,25R,28S,31S,34S,40S,46S,52S,55R,61S,64S,67R,70S,73S,79S,82R,85S,88S,91S,94S,97S)-10-(2-aminoacetyl)-13,19,79-tris(4-aminobutyl)-34,40-bis(2-amino-2-oxoethyl)-97-[(2S)-butan-2-yl]-64-(1-hydroxyethyl)-28-[(1R)-1-hydroxyethyl]-4,88,94-tris(hydroxymethyl)-16,85-bis[(4-hydroxyphenyl)methyl]-73-(1H-indol-3-ylmethyl)-52,91-dimethyl-31-(2-methylpropyl)-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontaoxo-22,70-di(propan-2-yl)-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazapentacyclo[53.47.4.47,67.425,82.042,46]tetradecahectan-61-yl]propanoic acid

3-[(1R,4S,7R,10S,13S,16S,19S,22S,25R,28S,31S,34S,40S,46S,52S,55R,61S,64S,67R,70S,73S,79S,82R,85S,88S,91S,94S,97S)-10-(2-aminoacetyl)-13,19,79-tris(4-aminobutyl)-34,40-bis(2-amino-2-oxoethyl)-97-[(2S)-butan-2-yl]-64-(1-hydroxyethyl)-28-[(1R)-1-hydroxyethyl]-4,88,94-tris(hydroxymethyl)-16,85-bis[(4-hydroxyphenyl)methyl]-73-(1H-indol-3-ylmethyl)-52,91-dimethyl-31-(2-methylpropyl)-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontaoxo-22,70-di(propan-2-yl)-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazapentacyclo[53.47.4.47,67.425,82.042,46]tetradecahectan-61-yl]propanoic acid (PubChem CID 155551723) has the molecular formula C142H214N40O45S6 and a molecular weight of 3393.91 g/mol. Its IUPAC name is 3-[(1R,4S,7R,10S,13S,16S,19S,22S,25R,28S,31S,34S,40S,46S,52S,55R,61S,64S,67R,70S,73S,79S,82R,85S,88S,91S,94S,97S)-10-(2-aminoacetyl)-13,19,79-tris(4-aminobutyl)-34,40-bis(2-amino-2-oxoethyl)-97-[(2S)-butan-2-yl]-64-(1-hydroxyethyl)-28-[(1R)-1-hydroxyethyl]-4,88,94-tris(hydroxymethyl)-16,85-bis[(4-hydroxyphenyl)methyl]-73-(1H-indol-3-ylmethyl)-52,91-dimethyl-31-(2-methylpropyl)-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontaoxo-22,70-di(propan-2-yl)-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazapentacyclo[53.47.4.47,67.425,82.042,46]tetradecahectan-61-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,4S,7R,10S,13S,16S,19S,22S,25R,28S,31S,34S,40S,46S,52S,55R,61S,64S,67R,70S,73S,79S,82R,85S,88S,91S,94S,97S)-10-(2-aminoacetyl)-13,19,79-tris(4-aminobutyl)-34,40-bis(2-amino-2-oxoethyl)-97-[(2S)-butan-2-yl]-64-(1-hydroxyethyl)-28-[(1R)-1-hydroxyethyl]-4,88,94-tris(hydroxymethyl)-16,85-bis[(4-hydroxyphenyl)methyl]-73-(1H-indol-3-ylmethyl)-52,91-dimethyl-31-(2-methylpropyl)-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontaoxo-22,70-di(propan-2-yl)-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazapentacyclo[53.47.4.47,67.425,82.042,46]tetradecahectan-61-yl]propanoic acid
PubChem CID155551723
Molecular FormulaC142H214N40O45S6
Molecular Weight3393.91 g/mol
Exact Mass3391.40
IUPAC Name3-[(1R,4S,7R,10S,13S,16S,19S,22S,25R,28S,31S,34S,40S,46S,52S,55R,61S,64S,67R,70S,73S,79S,82R,85S,88S,91S,94S,97S)-10-(2-aminoacetyl)-13,19,79-tris(4-aminobutyl)-34,40-bis(2-amino-2-oxoethyl)-97-[(2S)-butan-2-yl]-64-(1-hydroxyethyl)-28-[(1R)-1-hydroxyethyl]-4,88,94-tris(hydroxymethyl)-16,85-bis[(4-hydroxyphenyl)methyl]-73-(1H-indol-3-ylmethyl)-52,91-dimethyl-31-(2-methylpropyl)-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontaoxo-22,70-di(propan-2-yl)-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazapentacyclo[53.47.4.47,67.425,82.042,46]tetradecahectan-61-yl]propanoic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(=O)CN)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](C(C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CSSCC(NC(=O)CNC1=O)C(=O)N[C@@H](CO)C(=O)N4)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC3=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N2
InChIInChI=1S/C142H214N40O45S6/c1-13-68(8)111-136(221)154-55-107(197)160-94-60-229-228-59-93-119(204)152-53-105(195)158-83(37-38-108(198)199)123(208)179-113(72(12)187)140(225)175-97-63-232-231-62-96(173-128(213)91(57-184)170-130(94)215)134(219)181-114(100(190)49-146)141(226)162-81(26-17-20-40-144)121(206)163-85(44-73-29-33-76(188)34-30-73)125(210)161-82(27-18-21-41-145)122(207)176-110(67(6)7)138(223)174-98(133(218)180-112(71(11)186)139(224)166-84(43-65(2)3)124(209)165-88(47-101(147)191)118(203)151-54-106(196)159-89(48-102(148)192)142(227)182-42-22-28-99(182)135(220)153-51-103(193)155-69(9)115(200)171-93)64-233-230-61-95(131(216)164-86(45-74-31-35-77(189)36-32-74)126(211)169-90(56-183)127(212)156-70(10)116(201)168-92(58-185)129(214)178-111)172-120(205)80(25-16-19-39-143)157-104(194)52-150-117(202)87(167-137(222)109(66(4)5)177-132(97)217)46-75-50-149-79-24-15-14-23-78(75)79/h14-15,23-24,29-36,50,65-72,80-99,109-114,149,183-189H,13,16-22,25-28,37-49,51-64,143-146H2,1-12H3,(H2,147,191)(H2,148,192)(H,150,202)(H,151,203)(H,152,204)(H,153,220)(H,154,221)(H,155,193)(H,156,212)(H,157,194)(H,158,195)(H,159,196)(H,160,197)(H,161,210)(H,162,226)(H,163,206)(H,164,216)(H,165,209)(H,166,224)(H,167,222)(H,168,201)(H,169,211)(H,170,215)(H,171,200)(H,172,205)(H,173,213)(H,174,223)(H,175,225)(H,176,207)(H,177,217)(H,178,214)(H,179,208)(H,180,218)(H,181,219)(H,198,199)/t68-,69-,70-,71+,72?,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94?,95-,96-,97-,98-,99-,109-,110-,111-,112-,113-,114-/m0/s1
InChIKeyLZCIRZYVNFQGLN-UIHCKCPXSA-N
XLogP-17.82
TPSA1353.54 Ų
H-Bond Donors47
H-Bond Acceptors54
Rotatable Bonds38
Heavy Atoms233
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003393.91
LogP ≤ 5-17.82
H-Bond Donors ≤ 547
H-Bond Acceptors ≤ 1054

Analyze 3-[(1R,4S,7R,10S,13S,16S,19S,22S,25R,28S,31S,34S,40S,46S,52S,55R,61S,64S,67R,70S,73S,79S,82R,85S,88S,91S,94S,97S)-10-(2-aminoacetyl)-13,19,79-tris(4-aminobutyl)-34,40-bis(2-amino-2-oxoethyl)-97-[(2S)-butan-2-yl]-64-(1-hydroxyethyl)-28-[(1R)-1-hydroxyethyl]-4,88,94-tris(hydroxymethyl)-16,85-bis[(4-hydroxyphenyl)methyl]-73-(1H-indol-3-ylmethyl)-52,91-dimethyl-31-(2-methylpropyl)-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontaoxo-22,70-di(propan-2-yl)-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazapentacyclo[53.47.4.47,67.425,82.042,46]tetradecahectan-61-yl]propanoic acid with MolForge

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Related Compounds

3-[(1S,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,79S,82S,85R,88S,91S)-25-(4-aminobutyl)-19-(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-64,79,88-tris[(1R)-1-hydroxyethyl]-43,49,73-tris(hydroxymethyl)-67-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4,31,82-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid
CID 164619811
3-[(3R,9S,12S,15R,18S,21S,24S,27S,33R,36S,39S,42S,45S,48S,51S,57R,60S,63R,66S,69S,72S,75S,78R,81S,84S,87S,90S,93S,96S)-66,72,84-tris(4-aminobutyl)-87-(2-amino-2-oxoethyl)-21-benzyl-24,93-bis[(2S)-butan-2-yl]-36,42-bis[(1S)-1-hydroxyethyl]-12,60,69,90-tetrakis(hydroxymethyl)-81-[(4-hydroxyphenyl)methyl]-45-methyl-48,51-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95-hentriacontaoxo-18,39,75-tri(propan-2-yl)-3,15,33,57,63,78-hexakis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94-hentriacontazatricyclo[94.3.0.027,31]nonanonacontan-9-yl]propanoic acid
CID 44559665
2-[(3S,6S,9S,12S,21S,24S,27S,30S,33S,36S,39S,45S,51S,57S,60S)-30-(4-aminobutyl)-51-(2-amino-2-oxoethyl)-12-[(2S)-butan-2-yl]-21,45-bis[(1R)-1-hydroxyethyl]-3,9-bis(hydroxymethyl)-33,57-bis(1H-indol-3-ylmethyl)-6-methyl-24,27,39-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-icosaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosazabicyclo[58.3.0]trihexacontan-36-yl]acetic acid;2-methylbut-2-ene
CID 155802117
2-[(3S,6S,9S,12S,21S,24S,27S,30S,33S,36S,39S,45S,51S,57S,60S)-30-(4-aminobutyl)-51-(2-amino-2-oxoethyl)-12-[(2S)-butan-2-yl]-21,45-bis[(1R)-1-hydroxyethyl]-3,9-bis(hydroxymethyl)-33,57-bis(1H-indol-3-ylmethyl)-6-methyl-24,27,39-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-icosaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosazabicyclo[58.3.0]trihexacontan-36-yl]acetic acid;bis(2-methylbut-2-ene)
CID 155802175
2-[(aS,1R,4S,10S,16R,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55R,58S,67S,73S,79R,82S,88S,94S,97R)-37,40-bis(4-aminobutyl)-88-(2-amino-2-oxoethyl)-58-(3-amino-3-oxopropyl)-52-benzyl-a,46-bis[(2S)-butan-2-yl]-28,31,49,94-tetrakis(3-carbamimidamidopropyl)-19-(carboxymethyl)-22,67,73-tris(hydroxymethyl)-82-[(4-hydroxyphenyl)methyl]-4-methyl-43-(2-methylpropyl)-2a,3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontaoxo-4a,5a,8a,9a,12a,13a-hexathia-1a,2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazapentacyclo[53.47.4.416,79.434,97.010,14]tetradecahectan-25-yl]acetic acid
CID 171351217
2-[(1R,6aS,7S,10S,13S,16S,19S,22S,25R,28S,31S,34S,37S,40S,43R,49S,55S,58R,61S,64R,67S,73S,79S,82R,88S,94S,97S)-10-(4-aminobutyl)-73-(2-amino-2-oxoethyl)-19-(3-amino-3-oxopropyl)-13,61-bis[(2S)-butan-2-yl]-22,28,31,67-tetrakis(3-carbamimidamidopropyl)-40,97-bis(carboxymethyl)-37,88,94-tris(hydroxymethyl)-79-[(4-hydroxyphenyl)methyl]-55-methyl-16-(2-methylpropyl)-1a,2,4a,7a,8,11,14,17,20,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tetratriacontaoxo-6a-propan-2-yl-10a,11a,14a,15a,18a,19a-hexathia-2a,3,5a,8a,9,12,15,18,21,24,27,30,33,36,39,42,45,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tetratriacontazahexacyclo[56.50.4.425,64.443,82.03,7.045,49]icosahectan-34-yl]acetic acid
CID 56660063
2-[(1R,7S,13R,19S,22S,25S,28S,31S,33S,36R,39S,42S,45S,48S,51S,54R,60S,66S,69R,72S,75R,78S,84S,90S)-22-(4-aminobutyl)-84-(2-amino-2-oxoethyl)-31-(3-amino-3-oxopropyl)-25,72-bis[(2S)-butan-2-yl]-33,39,42,78-tetrakis(3-carbamimidamidopropyl)-51-(carboxymethyl)-7,48-bis(hydroxymethyl)-90-[(4-hydroxyphenyl)methyl]-66-methyl-28-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,34,37,40,43,46,49,52,55,61,64,67,70,73,76,79,82,85,88,91-nonacosaoxo-2a,3a,94,95,98,99-hexathia-3,6,9,12,15,21,24,27,30,35,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92-octacosazahexacyclo[52.38.4.413,69.436,75.015,19.056,60]tetrahectan-45-yl]acetic acid
CID 46882324
3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-49,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-25,43-bis(hydroxymethyl)-40-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4,31,82-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid
CID 166633300
87-amino-58-(3-amino-3-oxopropyl)-76-benzyl-7,22,52-tri(butan-2-yl)-4,34,37,64-tetrakis(3-carbamimidamidopropyl)-31-(2-carboxyethyl)-46-(1-hydroxyethyl)-40,55,90-tris[(4-hydroxyphenyl)methyl]-70-(1H-indol-3-ylmethyl)-16,25,73-trimethyl-67-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,88,91-octacosaoxo-84,85,94,95,98,99-hexathia-3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,89,92-octacosazatetracyclo[47.43.4.419,79.09,13]hectane-82-carboxylic acid
CID 163325331
(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
2-[(1R,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,45S,48S,54R,57S,60R,63S,69S,75S,78R,84S,90S)-10-(4-aminobutyl)-69-(2-amino-2-oxoethyl)-19-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-21,27,30,63-tetrakis(3-carbamimidamidopropyl)-39-(carboxymethyl)-36,84-bis(hydroxymethyl)-75-[(4-hydroxyphenyl)methyl]-48-methyl-16,45,57-tris(2-methylpropyl)-2,8,11,14,17,20,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91-triacontaoxo-90-propan-2-yl-2a,3a,94,95,98,99-hexathia-3,9,12,15,18,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92-nonacosazapentacyclo[52.38.4.424,60.442,78.03,7]tetrahectan-33-yl]acetic acid
CID 46882326
(1S,5S,11S,17S,20S,23S,29S,32S,35S,38R,43R,49S,52S,58S,66S,69S)-20-(2-amino-2-oxoethyl)-5-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-17,32,49-tris(1H-indol-3-ylmethyl)-35-methyl-58-(2-methylpropyl)-3,6,12,15,18,21,24,30,33,36,45,48,51,57,60,63,65,68,74-nonadecaoxo-40,41-dithia-4,7,13,16,19,22,25,31,34,37,44,47,50,56,59,62,64,67,73-nonadecazahexacyclo[41.20.11.07,11.025,29.052,56.069,73]tetraheptacontane-38-carboxylic acid
CID 44584360

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4S,7R,10S,13S,16S,19S,22S,25R,28S,31S,34S,40S,46S,52S,55R,61S,64S,67R,70S,73S,79S,82R,85S,88S,91S,94S,97S)-10-(2-aminoacetyl)-13,19,79-tris(4-aminobutyl)-34,40-bis(2-amino-2-oxoethyl)-97-[(2S)-butan-2-yl]-64-(1-hydroxyethyl)-28-[(1R)-1-hydroxyethyl]-4,88,94-tris(hydroxymethyl)-16,85-bis[(4-hydroxyphenyl)methyl]-73-(1H-indol-3-ylmethyl)-52,91-dimethyl-31-(2-methylpropyl)-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontaoxo-22,70-di(propan-2-yl)-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazapentacyclo[53.47.4.47,67.425,82.042,46]tetradecahectan-61-yl]propanoic acid?
The IUPAC name of 3-[(1R,4S,7R,10S,13S,16S,19S,22S,25R,28S,31S,34S,40S,46S,52S,55R,61S,64S,67R,70S,73S,79S,82R,85S,88S,91S,94S,97S)-10-(2-aminoacetyl)-13,19,79-tris(4-aminobutyl)-34,40-bis(2-amino-2-oxoethyl)-97-[(2S)-butan-2-yl]-64-(1-hydroxyethyl)-28-[(1R)-1-hydroxyethyl]-4,88,94-tris(hydroxymethyl)-16,85-bis[(4-hydroxyphenyl)methyl]-73-(1H-indol-3-ylmethyl)-52,91-dimethyl-31-(2-methylpropyl)-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontaoxo-22,70-di(propan-2-yl)-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazapentacyclo[53.47.4.47,67.425,82.042,46]tetradecahectan-61-yl]propanoic acid (CID 155551723) is 3-[(1R,4S,7R,10S,13S,16S,19S,22S,25R,28S,31S,34S,40S,46S,52S,55R,61S,64S,67R,70S,73S,79S,82R,85S,88S,91S,94S,97S)-10-(2-aminoacetyl)-13,19,79-tris(4-aminobutyl)-34,40-bis(2-amino-2-oxoethyl)-97-[(2S)-butan-2-yl]-64-(1-hydroxyethyl)-28-[(1R)-1-hydroxyethyl]-4,88,94-tris(hydroxymethyl)-16,85-bis[(4-hydroxyphenyl)methyl]-73-(1H-indol-3-ylmethyl)-52,91-dimethyl-31-(2-methylpropyl)-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontaoxo-22,70-di(propan-2-yl)-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazapentacyclo[53.47.4.47,67.425,82.042,46]tetradecahectan-61-yl]propanoic acid.
What is the SMILES notation for 3-[(1R,4S,7R,10S,13S,16S,19S,22S,25R,28S,31S,34S,40S,46S,52S,55R,61S,64S,67R,70S,73S,79S,82R,85S,88S,91S,94S,97S)-10-(2-aminoacetyl)-13,19,79-tris(4-aminobutyl)-34,40-bis(2-amino-2-oxoethyl)-97-[(2S)-butan-2-yl]-64-(1-hydroxyethyl)-28-[(1R)-1-hydroxyethyl]-4,88,94-tris(hydroxymethyl)-16,85-bis[(4-hydroxyphenyl)methyl]-73-(1H-indol-3-ylmethyl)-52,91-dimethyl-31-(2-methylpropyl)-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontaoxo-22,70-di(propan-2-yl)-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazapentacyclo[53.47.4.47,67.425,82.042,46]tetradecahectan-61-yl]propanoic acid?
The canonical SMILES for 3-[(1R,4S,7R,10S,13S,16S,19S,22S,25R,28S,31S,34S,40S,46S,52S,55R,61S,64S,67R,70S,73S,79S,82R,85S,88S,91S,94S,97S)-10-(2-aminoacetyl)-13,19,79-tris(4-aminobutyl)-34,40-bis(2-amino-2-oxoethyl)-97-[(2S)-butan-2-yl]-64-(1-hydroxyethyl)-28-[(1R)-1-hydroxyethyl]-4,88,94-tris(hydroxymethyl)-16,85-bis[(4-hydroxyphenyl)methyl]-73-(1H-indol-3-ylmethyl)-52,91-dimethyl-31-(2-methylpropyl)-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontaoxo-22,70-di(propan-2-yl)-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazapentacyclo[53.47.4.47,67.425,82.042,46]tetradecahectan-61-yl]propanoic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(=O)CN)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](C(C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CSSCC(NC(=O)CNC1=O)C(=O)N[C@@H](CO)C(=O)N4)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC3=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N2.
What is the InChIKey of 3-[(1R,4S,7R,10S,13S,16S,19S,22S,25R,28S,31S,34S,40S,46S,52S,55R,61S,64S,67R,70S,73S,79S,82R,85S,88S,91S,94S,97S)-10-(2-aminoacetyl)-13,19,79-tris(4-aminobutyl)-34,40-bis(2-amino-2-oxoethyl)-97-[(2S)-butan-2-yl]-64-(1-hydroxyethyl)-28-[(1R)-1-hydroxyethyl]-4,88,94-tris(hydroxymethyl)-16,85-bis[(4-hydroxyphenyl)methyl]-73-(1H-indol-3-ylmethyl)-52,91-dimethyl-31-(2-methylpropyl)-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontaoxo-22,70-di(propan-2-yl)-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazapentacyclo[53.47.4.47,67.425,82.042,46]tetradecahectan-61-yl]propanoic acid?
The InChIKey is LZCIRZYVNFQGLN-UIHCKCPXSA-N. The full InChI is InChI=1S/C142H214N40O45S6/c1-13-68(8)111-136(221)154-55-107(197)160-94-60-229-228-59-93-119(204)152-53-105(195)158-83(37-38-108(198)199)123(208)179-113(72(12)187)140(225)175-97-63-232-231-62-96(173-128(213)91(57-184)170-130(94)215)134(219)181-114(100(190)49-146)141(226)162-81(26-17-20-40-144)121(206)163-85(44-73-29-33-76(188)34-30-73)125(210)161-82(27-18-21-41-145)122(207)176-110(67(6)7)138(223)174-98(133(218)180-112(71(11)186)139(224)166-84(43-65(2)3)124(209)165-88(47-101(147)191)118(203)151-54-106(196)159-89(48-102(148)192)142(227)182-42-22-28-99(182)135(220)153-51-103(193)155-69(9)115(200)171-93)64-233-230-61-95(131(216)164-86(45-74-31-35-77(189)36-32-74)126(211)169-90(56-183)127(212)156-70(10)116(201)168-92(58-185)129(214)178-111)172-120(205)80(25-16-19-39-143)157-104(194)52-150-117(202)87(167-137(222)109(66(4)5)177-132(97)217)46-75-50-149-79-24-15-14-23-78(75)79/h14-15,23-24,29-36,50,65-72,80-99,109-114,149,183-189H,13,16-22,25-28,37-49,51-64,143-146H2,1-12H3,(H2,147,191)(H2,148,192)(H,150,202)(H,151,203)(H,152,204)(H,153,220)(H,154,221)(H,155,193)(H,156,212)(H,157,194)(H,158,195)(H,159,196)(H,160,197)(H,161,210)(H,162,226)(H,163,206)(H,164,216)(H,165,209)(H,166,224)(H,167,222)(H,168,201)(H,169,211)(H,170,215)(H,171,200)(H,172,205)(H,173,213)(H,174,223)(H,175,225)(H,176,207)(H,177,217)(H,178,214)(H,179,208)(H,180,218)(H,181,219)(H,198,199)/t68-,69-,70-,71+,72?,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94?,95-,96-,97-,98-,99-,109-,110-,111-,112-,113-,114-/m0/s1.
What are the key properties of 3-[(1R,4S,7R,10S,13S,16S,19S,22S,25R,28S,31S,34S,40S,46S,52S,55R,61S,64S,67R,70S,73S,79S,82R,85S,88S,91S,94S,97S)-10-(2-aminoacetyl)-13,19,79-tris(4-aminobutyl)-34,40-bis(2-amino-2-oxoethyl)-97-[(2S)-butan-2-yl]-64-(1-hydroxyethyl)-28-[(1R)-1-hydroxyethyl]-4,88,94-tris(hydroxymethyl)-16,85-bis[(4-hydroxyphenyl)methyl]-73-(1H-indol-3-ylmethyl)-52,91-dimethyl-31-(2-methylpropyl)-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontaoxo-22,70-di(propan-2-yl)-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazapentacyclo[53.47.4.47,67.425,82.042,46]tetradecahectan-61-yl]propanoic acid?
3-[(1R,4S,7R,10S,13S,16S,19S,22S,25R,28S,31S,34S,40S,46S,52S,55R,61S,64S,67R,70S,73S,79S,82R,85S,88S,91S,94S,97S)-10-(2-aminoacetyl)-13,19,79-tris(4-aminobutyl)-34,40-bis(2-amino-2-oxoethyl)-97-[(2S)-butan-2-yl]-64-(1-hydroxyethyl)-28-[(1R)-1-hydroxyethyl]-4,88,94-tris(hydroxymethyl)-16,85-bis[(4-hydroxyphenyl)methyl]-73-(1H-indol-3-ylmethyl)-52,91-dimethyl-31-(2-methylpropyl)-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontaoxo-22,70-di(propan-2-yl)-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazapentacyclo[53.47.4.47,67.425,82.042,46]tetradecahectan-61-yl]propanoic acid has a molecular weight of 3393.91 g/mol, XLogP of -17.82, 38 rotatable bonds, 47 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,4S,7R,10S,13S,16S,19S,22S,25R,28S,31S,34S,40S,46S,52S,55R,61S,64S,67R,70S,73S,79S,82R,85S,88S,91S,94S,97S)-10-(2-aminoacetyl)-13,19,79-tris(4-aminobutyl)-34,40-bis(2-amino-2-oxoethyl)-97-[(2S)-butan-2-yl]-64-(1-hydroxyethyl)-28-[(1R)-1-hydroxyethyl]-4,88,94-tris(hydroxymethyl)-16,85-bis[(4-hydroxyphenyl)methyl]-73-(1H-indol-3-ylmethyl)-52,91-dimethyl-31-(2-methylpropyl)-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontaoxo-22,70-di(propan-2-yl)-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazapentacyclo[53.47.4.47,67.425,82.042,46]tetradecahectan-61-yl]propanoic acid is sourced from PubChem (CID 155551723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).