3-[(7S,10S,13S,16R,19S,25R,28R,34R,37S)-34-benzyl-19-butyl-7-carbamoyl-28-(1-hydroxyethyl)-10-(1H-imidazol-4-ylmethyl)-31-(1H-indol-3-ylmethyl)-13,37-dimethyl-16-(2-methylpropyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-trien-25-yl]propanoic acid

C71H93N17O17 — CID 134215938

IUPAC3-[(7S,10S,13S,16R,19S,25R,28R,34R,37S)-34-benzyl-19-butyl-7-carbamoyl-28-(1-hydroxyethyl)-10-(1H-imidazol-4-ylmethyl)-31-(1H-indol-3-ylmethyl)-13,37-dimethyl-16-(2-methylpropyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-trien-25-yl]propanoic acid
SMILESCCCC[C@@H]1NC(=O)C2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@@H](C)C(=O)N[C@H](Cc3ccccc3)C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)N[C@H](C(C)O)C(=O)N[C@H](CCC(=O)O)C(=O)N2)C(=O)NC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC1=O
InChIInChI=1S/C71H93N17O17/c1-7-8-19-48-65(99)85-51(25-36(2)3)67(101)79-38(5)60(94)84-54(31-45-33-73-35-77-45)69(103)87-55(58(72)92)34-76-62(96)42-27-41-28-43(29-42)63(97)78-37(4)59(93)83-52(26-40-16-10-9-11-17-40)68(102)86-53(30-44-32-75-47-20-13-12-18-46(44)47)70(104)88-57(39(6)89)71(105)82-50(22-23-56(90)91)66(100)81-49(64(98)80-48)21-14-15-24-74-61(41)95/h9-13,16-18,20,27-29,32-33,35-39,48-55,57,75,89H,7-8,14-15,19,21-26,30-31,34H2,1-6H3,(H2,72,92)(H,73,77)(H,74,95)(H,76,96)(H,78,97)(H,79,101)(H,80,98)(H,81,100)(H,82,105)(H,83,93)(H,84,94)(H,85,99)(H,86,102)(H,87,103)(H,88,104)(H,90,91)/t37-,38-,39?,48-,49?,50+,51+,52+,53?,54-,55-,57+/m0/s1
InChIKeyRNOWJZKUQUHEAD-ZWRAKWMDSA-N
MW1456.63 g/mol
LogP-1.77
Rot. Bonds16

About 3-[(7S,10S,13S,16R,19S,25R,28R,34R,37S)-34-benzyl-19-butyl-7-carbamoyl-28-(1-hydroxyethyl)-10-(1H-imidazol-4-ylmethyl)-31-(1H-indol-3-ylmethyl)-13,37-dimethyl-16-(2-methylpropyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-trien-25-yl]propanoic acid

3-[(7S,10S,13S,16R,19S,25R,28R,34R,37S)-34-benzyl-19-butyl-7-carbamoyl-28-(1-hydroxyethyl)-10-(1H-imidazol-4-ylmethyl)-31-(1H-indol-3-ylmethyl)-13,37-dimethyl-16-(2-methylpropyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-trien-25-yl]propanoic acid (PubChem CID 134215938) has the molecular formula C71H93N17O17 and a molecular weight of 1456.63 g/mol. Its IUPAC name is 3-[(7S,10S,13S,16R,19S,25R,28R,34R,37S)-34-benzyl-19-butyl-7-carbamoyl-28-(1-hydroxyethyl)-10-(1H-imidazol-4-ylmethyl)-31-(1H-indol-3-ylmethyl)-13,37-dimethyl-16-(2-methylpropyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-trien-25-yl]propanoic acid.

Molecular Properties

Compound Name3-[(7S,10S,13S,16R,19S,25R,28R,34R,37S)-34-benzyl-19-butyl-7-carbamoyl-28-(1-hydroxyethyl)-10-(1H-imidazol-4-ylmethyl)-31-(1H-indol-3-ylmethyl)-13,37-dimethyl-16-(2-methylpropyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-trien-25-yl]propanoic acid
PubChem CID134215938
Molecular FormulaC71H93N17O17
Molecular Weight1456.63 g/mol
Exact Mass1455.69
IUPAC Name3-[(7S,10S,13S,16R,19S,25R,28R,34R,37S)-34-benzyl-19-butyl-7-carbamoyl-28-(1-hydroxyethyl)-10-(1H-imidazol-4-ylmethyl)-31-(1H-indol-3-ylmethyl)-13,37-dimethyl-16-(2-methylpropyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-trien-25-yl]propanoic acid
SMILESCCCC[C@@H]1NC(=O)C2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@@H](C)C(=O)N[C@H](Cc3ccccc3)C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)N[C@H](C(C)O)C(=O)N[C@H](CCC(=O)O)C(=O)N2)C(=O)NC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC1=O
InChIInChI=1S/C71H93N17O17/c1-7-8-19-48-65(99)85-51(25-36(2)3)67(101)79-38(5)60(94)84-54(31-45-33-73-35-77-45)69(103)87-55(58(72)92)34-76-62(96)42-27-41-28-43(29-42)63(97)78-37(4)59(93)83-52(26-40-16-10-9-11-17-40)68(102)86-53(30-44-32-75-47-20-13-12-18-46(44)47)70(104)88-57(39(6)89)71(105)82-50(22-23-56(90)91)66(100)81-49(64(98)80-48)21-14-15-24-74-61(41)95/h9-13,16-18,20,27-29,32-33,35-39,48-55,57,75,89H,7-8,14-15,19,21-26,30-31,34H2,1-6H3,(H2,72,92)(H,73,77)(H,74,95)(H,76,96)(H,78,97)(H,79,101)(H,80,98)(H,81,100)(H,82,105)(H,83,93)(H,84,94)(H,85,99)(H,86,102)(H,87,103)(H,88,104)(H,90,91)/t37-,38-,39?,48-,49?,50+,51+,52+,53?,54-,55-,57+/m0/s1
InChIKeyRNOWJZKUQUHEAD-ZWRAKWMDSA-N
XLogP-1.77
TPSA523.39 Ų
H-Bond Donors18
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001456.63
LogP ≤ 5-1.77
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1017

Analyze 3-[(7S,10S,13S,16R,19S,25R,28R,34R,37S)-34-benzyl-19-butyl-7-carbamoyl-28-(1-hydroxyethyl)-10-(1H-imidazol-4-ylmethyl)-31-(1H-indol-3-ylmethyl)-13,37-dimethyl-16-(2-methylpropyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-trien-25-yl]propanoic acid with MolForge

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Related Compounds

2-[(2S,5R,8R,11S,14R,17R,20S,23S,26S)-5-(2-amino-2-oxoethyl)-11,23-bis[(1R)-1-hydroxyethyl]-20-(1H-indol-3-ylmethyl)-26-methyl-8,14-bis(2-methylpropyl)-17-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetamide
CID 16741430
(3R,6S,9S,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R)-36-(3-amino-3-oxopropyl)-9,24-bis(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-6,30-bis(hydroxymethyl)-12,27,42-tris[(4-hydroxyphenyl)methyl]-39-(1H-imidazol-4-ylmethyl)-33-(1H-indol-3-ylmethyl)-18-methyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracontane-3-carboxamide
CID 175639544
(2S)-N-[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(7S,10S,13R,19R,22S,25S,28R,31S,34S)-13-(4-aminobutyl)-19-benzyl-22,31-bis[(4-hydroxyphenyl)methyl]-10-(1H-imidazol-4-ylmethyl)-28-methyl-4,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-34-phenyl-5,8,11,14,17,20,23,26,29,32,35,40-dodecazatricyclo[23.13.6.13,37]pentatetraconta-1,3(45),37-triene-7-carbonyl]amino]butanediamide
CID 170451985
(3S,6S,9S,12S,15S,18S,24R,27S,30S,33S,36S,39S)-9-benzyl-12-(1H-imidazol-4-ylmethyl)-30-(1H-indol-3-ylmethyl)-10,18-dimethyl-3,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,26,29,32,35,38-dodecaoxo-36-[(4-phenylphenyl)methyl]-6,27,33-tri(propan-2-yl)-22-thia-1,4,7,10,13,16,19,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-24-carboxamide
CID 176862452
3-[(1R,4S,7S,10S,13R,16R,19R,22R,25S,28R,31S,34S)-25-(5-amino-5-iminopentyl)-28-benzyl-7,10-bis(2-carboxyethyl)-31-(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-13-yl]propanoic acid
CID 161172883
3-[(2S,5S,8S,11R,14S,17S,20S,23R,26S,29S,32R)-32-butyl-14,17,20,26-tetrakis(3-carbamimidamidopropyl)-29-[(4-fluorophenyl)methyl]-8-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-11-methyl-23-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propanamide;methane
CID 172872188
2-[(2S,5S,8S,11R,14S,17S,20S)-14-(4-aminobutyl)-5,8,20-tribenzyl-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,27-octaoxo-1,4,7,10,13,16,19,22-octazacycloheptacos-2-yl]acetamide
CID 10170547
(3S,6S,9S,12R,15R,18S)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 125038884
3-(1H-indol-3-ylmethyl)-6,18-dimethyl-12-(2-methylpropyl)-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 73108939
(3R,6R,15R,18R)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 163325235
18-(2-acetamidohexanoylamino)-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-3-methyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,21-heptazacyclohexacosane-26-carboxamide
CID 73224986
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

Frequently Asked Questions

What is the IUPAC name of 3-[(7S,10S,13S,16R,19S,25R,28R,34R,37S)-34-benzyl-19-butyl-7-carbamoyl-28-(1-hydroxyethyl)-10-(1H-imidazol-4-ylmethyl)-31-(1H-indol-3-ylmethyl)-13,37-dimethyl-16-(2-methylpropyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-trien-25-yl]propanoic acid?
The IUPAC name of 3-[(7S,10S,13S,16R,19S,25R,28R,34R,37S)-34-benzyl-19-butyl-7-carbamoyl-28-(1-hydroxyethyl)-10-(1H-imidazol-4-ylmethyl)-31-(1H-indol-3-ylmethyl)-13,37-dimethyl-16-(2-methylpropyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-trien-25-yl]propanoic acid (CID 134215938) is 3-[(7S,10S,13S,16R,19S,25R,28R,34R,37S)-34-benzyl-19-butyl-7-carbamoyl-28-(1-hydroxyethyl)-10-(1H-imidazol-4-ylmethyl)-31-(1H-indol-3-ylmethyl)-13,37-dimethyl-16-(2-methylpropyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-trien-25-yl]propanoic acid.
What is the SMILES notation for 3-[(7S,10S,13S,16R,19S,25R,28R,34R,37S)-34-benzyl-19-butyl-7-carbamoyl-28-(1-hydroxyethyl)-10-(1H-imidazol-4-ylmethyl)-31-(1H-indol-3-ylmethyl)-13,37-dimethyl-16-(2-methylpropyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-trien-25-yl]propanoic acid?
The canonical SMILES for 3-[(7S,10S,13S,16R,19S,25R,28R,34R,37S)-34-benzyl-19-butyl-7-carbamoyl-28-(1-hydroxyethyl)-10-(1H-imidazol-4-ylmethyl)-31-(1H-indol-3-ylmethyl)-13,37-dimethyl-16-(2-methylpropyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-trien-25-yl]propanoic acid is CCCC[C@@H]1NC(=O)C2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@@H](C)C(=O)N[C@H](Cc3ccccc3)C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)N[C@H](C(C)O)C(=O)N[C@H](CCC(=O)O)C(=O)N2)C(=O)NC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC1=O.
What is the InChIKey of 3-[(7S,10S,13S,16R,19S,25R,28R,34R,37S)-34-benzyl-19-butyl-7-carbamoyl-28-(1-hydroxyethyl)-10-(1H-imidazol-4-ylmethyl)-31-(1H-indol-3-ylmethyl)-13,37-dimethyl-16-(2-methylpropyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-trien-25-yl]propanoic acid?
The InChIKey is RNOWJZKUQUHEAD-ZWRAKWMDSA-N. The full InChI is InChI=1S/C71H93N17O17/c1-7-8-19-48-65(99)85-51(25-36(2)3)67(101)79-38(5)60(94)84-54(31-45-33-73-35-77-45)69(103)87-55(58(72)92)34-76-62(96)42-27-41-28-43(29-42)63(97)78-37(4)59(93)83-52(26-40-16-10-9-11-17-40)68(102)86-53(30-44-32-75-47-20-13-12-18-46(44)47)70(104)88-57(39(6)89)71(105)82-50(22-23-56(90)91)66(100)81-49(64(98)80-48)21-14-15-24-74-61(41)95/h9-13,16-18,20,27-29,32-33,35-39,48-55,57,75,89H,7-8,14-15,19,21-26,30-31,34H2,1-6H3,(H2,72,92)(H,73,77)(H,74,95)(H,76,96)(H,78,97)(H,79,101)(H,80,98)(H,81,100)(H,82,105)(H,83,93)(H,84,94)(H,85,99)(H,86,102)(H,87,103)(H,88,104)(H,90,91)/t37-,38-,39?,48-,49?,50+,51+,52+,53?,54-,55-,57+/m0/s1.
What are the key properties of 3-[(7S,10S,13S,16R,19S,25R,28R,34R,37S)-34-benzyl-19-butyl-7-carbamoyl-28-(1-hydroxyethyl)-10-(1H-imidazol-4-ylmethyl)-31-(1H-indol-3-ylmethyl)-13,37-dimethyl-16-(2-methylpropyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-trien-25-yl]propanoic acid?
3-[(7S,10S,13S,16R,19S,25R,28R,34R,37S)-34-benzyl-19-butyl-7-carbamoyl-28-(1-hydroxyethyl)-10-(1H-imidazol-4-ylmethyl)-31-(1H-indol-3-ylmethyl)-13,37-dimethyl-16-(2-methylpropyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-trien-25-yl]propanoic acid has a molecular weight of 1456.63 g/mol, XLogP of -1.77, 16 rotatable bonds, 18 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S,10S,13S,16R,19S,25R,28R,34R,37S)-34-benzyl-19-butyl-7-carbamoyl-28-(1-hydroxyethyl)-10-(1H-imidazol-4-ylmethyl)-31-(1H-indol-3-ylmethyl)-13,37-dimethyl-16-(2-methylpropyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-trien-25-yl]propanoic acid is sourced from PubChem (CID 134215938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).