3-[(6S,9S,12S,18S,21S,24S)-6-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-24-amino-18-[(4-hydroxyphenyl)methyl]-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-9-propan-2-yl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-12-yl]propanoic acid

C58H92N14O15S — CID 126617861

IUPAC3-[(6S,9S,12S,18S,21S,24S)-6-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-24-amino-18-[(4-hydroxyphenyl)methyl]-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-9-propan-2-yl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-12-yl]propanoic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](N)Cc2cn(nn2)CCCC[C@@H](C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C58H92N14O15S/c1-35(2)29-43-56(82)66-44(30-37-14-16-39(73)17-15-37)54(80)62-32-48(75)63-42(18-19-49(76)77)55(81)68-50(36(3)4)57(83)64-41(11-7-8-22-72-33-38(70-71-72)31-40(59)52(78)65-43)53(79)61-21-10-24-86-26-28-87-27-25-85-23-9-20-60-47(74)13-6-5-12-46-51-45(34-88-46)67-58(84)69-51/h14-17,33,35-36,40-46,50-51,73H,5-13,18-32,34,59H2,1-4H3,(H,60,74)(H,61,79)(H,62,80)(H,63,75)(H,64,83)(H,65,78)(H,66,82)(H,68,81)(H,76,77)(H2,67,69,84)/t40-,41-,42-,43-,44-,45+,46+,50-,51+/m0/s1
InChIKeyZPOBDBBWDNXDLR-WKMHMLKSSA-N
MW1257.52 g/mol
LogP-0.82
Rot. Bonds28

About 3-[(6S,9S,12S,18S,21S,24S)-6-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-24-amino-18-[(4-hydroxyphenyl)methyl]-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-9-propan-2-yl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-12-yl]propanoic acid

3-[(6S,9S,12S,18S,21S,24S)-6-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-24-amino-18-[(4-hydroxyphenyl)methyl]-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-9-propan-2-yl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-12-yl]propanoic acid (PubChem CID 126617861) has the molecular formula C58H92N14O15S and a molecular weight of 1257.52 g/mol. Its IUPAC name is 3-[(6S,9S,12S,18S,21S,24S)-6-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-24-amino-18-[(4-hydroxyphenyl)methyl]-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-9-propan-2-yl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-12-yl]propanoic acid.

Molecular Properties

Compound Name3-[(6S,9S,12S,18S,21S,24S)-6-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-24-amino-18-[(4-hydroxyphenyl)methyl]-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-9-propan-2-yl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-12-yl]propanoic acid
PubChem CID126617861
Molecular FormulaC58H92N14O15S
Molecular Weight1257.52 g/mol
Exact Mass1256.66
IUPAC Name3-[(6S,9S,12S,18S,21S,24S)-6-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-24-amino-18-[(4-hydroxyphenyl)methyl]-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-9-propan-2-yl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-12-yl]propanoic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](N)Cc2cn(nn2)CCCC[C@@H](C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C58H92N14O15S/c1-35(2)29-43-56(82)66-44(30-37-14-16-39(73)17-15-37)54(80)62-32-48(75)63-42(18-19-49(76)77)55(81)68-50(36(3)4)57(83)64-41(11-7-8-22-72-33-38(70-71-72)31-40(59)52(78)65-43)53(79)61-21-10-24-86-26-28-87-27-25-85-23-9-20-60-47(74)13-6-5-12-46-51-45(34-88-46)67-58(84)69-51/h14-17,33,35-36,40-46,50-51,73H,5-13,18-32,34,59H2,1-4H3,(H,60,74)(H,61,79)(H,62,80)(H,63,75)(H,64,83)(H,65,78)(H,66,82)(H,68,81)(H,76,77)(H2,67,69,84)/t40-,41-,42-,43-,44-,45+,46+,50-,51+/m0/s1
InChIKeyZPOBDBBWDNXDLR-WKMHMLKSSA-N
XLogP-0.82
TPSA415.88 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001257.52
LogP ≤ 5-0.82
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Analyze 3-[(6S,9S,12S,18S,21S,24S)-6-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-24-amino-18-[(4-hydroxyphenyl)methyl]-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-9-propan-2-yl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-12-yl]propanoic acid with MolForge

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Related Compounds

(6S,9S,12S,15S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-24-amino-18,21-bis[3-(diaminomethylideneamino)propyl]-12-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide
CID 126617444
(6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[[(6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-12-(2-amino-2-oxoethyl)-21-(3-carbamimidamidopropyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide
CID 170196552
(6S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-5-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide
CID 146490271
(6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-15-benzyl-12,21-bis[3-(diaminomethylideneamino)propyl]-18-[2-(1H-imidazol-5-yl)ethyl]-9-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide
CID 170196522
(6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(2-amino-2-oxoethyl)-15-benzyl-9-[(4-fluorophenyl)methyl]-12-[(1-methylindol-3-yl)methyl]-18-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide
CID 155331039
2-[(6S,9S,12S,15S,21S,24S)-24-[[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-6-carbamoyl-12-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-21-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-15-yl]acetic acid;ethane
CID 159194692
(6S,9S,18S,21S,24S,27S)-27-[[2-[2-[2-[2-[2-[2-[[(6S,9S,12S,15S,18S,21S,24S)-24-[[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide
CID 170196847
(6S,9S,12S,15S,18S,21S,24S)-24-[[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-[2-[2-[[(6S,15S,18S,21S,24S)-18-(4-aminobutyl)-21-(3-amino-3-oxopropyl)-6-carbamoyl-15-(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-10-propyl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-2-oxoethoxy]ethyl]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide
CID 170196657
(6R,9S,18S,21S)-21-amino-9-[[4-(diaminomethylideneamino)phenyl]methyl]-15-[3-(diaminomethylideneamino)propyl]-18-(2-methylpropyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide
CID 167246424
(3R,6R,12R,15R,18R,21R,24S)-3-[3-[2-[2-[2-[2-[4-[(6S,9S,15S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-15-(3-carbamimidamidopropyl)-9,21-bis(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopropyl]-21-benzyl-18-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide;propane
CID 157441688
(6S,9R,12S,18S,21R,24R)-24-[3-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-18-[3-(diaminomethylideneamino)propyl]-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,16,22,27,28-heptazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;ethane
CID 159886509
3-[(4R,7S,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,64S,67S,70R)-70-[[2-[[(2S)-2-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-34,64-bis(4-aminobutyl)-4-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-7,37-bis(2-amino-2-oxoethyl)-46,52-dibenzyl-28,58-bis[(2S)-butan-2-yl]-13,16,43-tris(3-carbamimidamidopropyl)-49,67-bis[(1R)-1-hydroxyethyl]-10,22-bis[(4-hydroxyphenyl)methyl]-40-(1H-imidazol-5-ylmethyl)-31-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69-docosaoxo-55,61-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68-docosazacyclohenheptacont-19-yl]propanoic acid
CID 155517348

Frequently Asked Questions

What is the IUPAC name of 3-[(6S,9S,12S,18S,21S,24S)-6-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-24-amino-18-[(4-hydroxyphenyl)methyl]-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-9-propan-2-yl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-12-yl]propanoic acid?
The IUPAC name of 3-[(6S,9S,12S,18S,21S,24S)-6-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-24-amino-18-[(4-hydroxyphenyl)methyl]-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-9-propan-2-yl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-12-yl]propanoic acid (CID 126617861) is 3-[(6S,9S,12S,18S,21S,24S)-6-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-24-amino-18-[(4-hydroxyphenyl)methyl]-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-9-propan-2-yl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-12-yl]propanoic acid.
What is the SMILES notation for 3-[(6S,9S,12S,18S,21S,24S)-6-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-24-amino-18-[(4-hydroxyphenyl)methyl]-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-9-propan-2-yl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-12-yl]propanoic acid?
The canonical SMILES for 3-[(6S,9S,12S,18S,21S,24S)-6-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-24-amino-18-[(4-hydroxyphenyl)methyl]-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-9-propan-2-yl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-12-yl]propanoic acid is CC(C)C[C@@H]1NC(=O)[C@@H](N)Cc2cn(nn2)CCCC[C@@H](C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O.
What is the InChIKey of 3-[(6S,9S,12S,18S,21S,24S)-6-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-24-amino-18-[(4-hydroxyphenyl)methyl]-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-9-propan-2-yl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-12-yl]propanoic acid?
The InChIKey is ZPOBDBBWDNXDLR-WKMHMLKSSA-N. The full InChI is InChI=1S/C58H92N14O15S/c1-35(2)29-43-56(82)66-44(30-37-14-16-39(73)17-15-37)54(80)62-32-48(75)63-42(18-19-49(76)77)55(81)68-50(36(3)4)57(83)64-41(11-7-8-22-72-33-38(70-71-72)31-40(59)52(78)65-43)53(79)61-21-10-24-86-26-28-87-27-25-85-23-9-20-60-47(74)13-6-5-12-46-51-45(34-88-46)67-58(84)69-51/h14-17,33,35-36,40-46,50-51,73H,5-13,18-32,34,59H2,1-4H3,(H,60,74)(H,61,79)(H,62,80)(H,63,75)(H,64,83)(H,65,78)(H,66,82)(H,68,81)(H,76,77)(H2,67,69,84)/t40-,41-,42-,43-,44-,45+,46+,50-,51+/m0/s1.
What are the key properties of 3-[(6S,9S,12S,18S,21S,24S)-6-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-24-amino-18-[(4-hydroxyphenyl)methyl]-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-9-propan-2-yl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-12-yl]propanoic acid?
3-[(6S,9S,12S,18S,21S,24S)-6-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-24-amino-18-[(4-hydroxyphenyl)methyl]-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-9-propan-2-yl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-12-yl]propanoic acid has a molecular weight of 1257.52 g/mol, XLogP of -0.82, 28 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S,9S,12S,18S,21S,24S)-6-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-24-amino-18-[(4-hydroxyphenyl)methyl]-21-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-9-propan-2-yl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-12-yl]propanoic acid is sourced from PubChem (CID 126617861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).