4-[6-(4-aminobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-21-(diaminomethylideneamino)-3-(1-hydroxyethyl)-18-methyl-2,5,8,11,14,17-hexaoxohenicosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid;N-[34-amino-6,9-dibenzyl-24-[3-(diaminomethylideneamino)propyl]-2-hydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28-nonaoxo-30-propanoyltetratriacontan-3-yl]-5-methylhexanamide

C132H187N11O31 — CID 161311506

IUPAC4-[6-(4-aminobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-21-(diaminomethylideneamino)-3-(1-hydroxyethyl)-18-methyl-2,5,8,11,14,17-hexaoxohenicosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid;N-[34-amino-6,9-dibenzyl-24-[3-(diaminomethylideneamino)propyl]-2-hydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28-nonaoxo-30-propanoyltetratriacontan-3-yl]-5-methylhexanamide
SMILESCC(=O)C(CC(=O)C(CCC(=O)O)CC(=O)C(CCC(=O)O)CC(=O)C(CC(=O)C(CCCCN)CC(=O)C(CC(=O)C(CC(N)=O)CC(=O)C(CC(N)=O)CC(=O)C(C)CCCN=C(N)N)Cc1ccccc1)C(C)O)Cc1ccc(O)cc1.CCC(=O)C(CCCCN)CC(=O)CCC(=O)C(CCCN=C(N)N)CC(=O)C(CO)CC(=O)CCC(=O)CCC(=O)C(CC(=O)C(CC(=O)C(CC(=O)C(NC(=O)CCCC(C)C)C(C)O)Cc1ccccc1)Cc1ccccc1)Cc1ccc(O)cc1
InChIInChI=1S/C70H99N5O14.C62H88N6O17/c1-5-61(82)51(21-12-13-34-71)39-60(81)31-33-62(83)52(22-15-35-74-70(72)73)41-66(87)56(45-76)40-59(80)29-28-58(79)30-32-63(84)53(38-50-24-26-57(78)27-25-50)42-64(85)54(36-48-17-8-6-9-18-48)43-65(86)55(37-49-19-10-7-11-20-49)44-67(88)69(47(4)77)75-68(89)23-14-16-46(2)3;1-36(10-9-23-68-62(66)67)50(72)30-46(33-58(64)80)55(77)32-47(34-59(65)81)54(76)31-45(25-39-11-5-4-6-12-39)53(75)26-41(13-7-8-22-63)56(78)35-49(38(3)70)57(79)28-43(17-21-61(84)85)51(73)27-42(16-20-60(82)83)52(74)29-44(37(2)69)24-40-14-18-48(71)19-15-40/h6-11,17-20,24-27,46-47,51-56,69,76-78H,5,12-16,21-23,28-45,71H2,1-4H3,(H,75,89)(H4,72,73,74);4-6,11-12,14-15,18-19,36,38,41-47,49,70-71H,7-10,13,16-17,20-35,63H2,1-3H3,(H2,64,80)(H2,65,81)(H,82,83)(H,84,85)(H4,66,67,68)
InChIKeyVIYIRMSXFMIACC-UHFFFAOYSA-N
MW2423.99 g/mol
LogP11.82
Rot. Bonds98

About 4-[6-(4-aminobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-21-(diaminomethylideneamino)-3-(1-hydroxyethyl)-18-methyl-2,5,8,11,14,17-hexaoxohenicosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid;N-[34-amino-6,9-dibenzyl-24-[3-(diaminomethylideneamino)propyl]-2-hydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28-nonaoxo-30-propanoyltetratriacontan-3-yl]-5-methylhexanamide

4-[6-(4-aminobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-21-(diaminomethylideneamino)-3-(1-hydroxyethyl)-18-methyl-2,5,8,11,14,17-hexaoxohenicosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid;N-[34-amino-6,9-dibenzyl-24-[3-(diaminomethylideneamino)propyl]-2-hydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28-nonaoxo-30-propanoyltetratriacontan-3-yl]-5-methylhexanamide (PubChem CID 161311506) has the molecular formula C132H187N11O31 and a molecular weight of 2423.99 g/mol. Its IUPAC name is 4-[6-(4-aminobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-21-(diaminomethylideneamino)-3-(1-hydroxyethyl)-18-methyl-2,5,8,11,14,17-hexaoxohenicosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid;N-[34-amino-6,9-dibenzyl-24-[3-(diaminomethylideneamino)propyl]-2-hydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28-nonaoxo-30-propanoyltetratriacontan-3-yl]-5-methylhexanamide.

Molecular Properties

Compound Name4-[6-(4-aminobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-21-(diaminomethylideneamino)-3-(1-hydroxyethyl)-18-methyl-2,5,8,11,14,17-hexaoxohenicosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid;N-[34-amino-6,9-dibenzyl-24-[3-(diaminomethylideneamino)propyl]-2-hydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28-nonaoxo-30-propanoyltetratriacontan-3-yl]-5-methylhexanamide
PubChem CID161311506
Molecular FormulaC132H187N11O31
Molecular Weight2423.99 g/mol
Exact Mass2422.34
IUPAC Name4-[6-(4-aminobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-21-(diaminomethylideneamino)-3-(1-hydroxyethyl)-18-methyl-2,5,8,11,14,17-hexaoxohenicosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid;N-[34-amino-6,9-dibenzyl-24-[3-(diaminomethylideneamino)propyl]-2-hydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28-nonaoxo-30-propanoyltetratriacontan-3-yl]-5-methylhexanamide
SMILESCC(=O)C(CC(=O)C(CCC(=O)O)CC(=O)C(CCC(=O)O)CC(=O)C(CC(=O)C(CCCCN)CC(=O)C(CC(=O)C(CC(N)=O)CC(=O)C(CC(N)=O)CC(=O)C(C)CCCN=C(N)N)Cc1ccccc1)C(C)O)Cc1ccc(O)cc1.CCC(=O)C(CCCCN)CC(=O)CCC(=O)C(CCCN=C(N)N)CC(=O)C(CO)CC(=O)CCC(=O)CCC(=O)C(CC(=O)C(CC(=O)C(CC(=O)C(NC(=O)CCCC(C)C)C(C)O)Cc1ccccc1)Cc1ccccc1)Cc1ccc(O)cc1
InChIInChI=1S/C70H99N5O14.C62H88N6O17/c1-5-61(82)51(21-12-13-34-71)39-60(81)31-33-62(83)52(22-15-35-74-70(72)73)41-66(87)56(45-76)40-59(80)29-28-58(79)30-32-63(84)53(38-50-24-26-57(78)27-25-50)42-64(85)54(36-48-17-8-6-9-18-48)43-65(86)55(37-49-19-10-7-11-20-49)44-67(88)69(47(4)77)75-68(89)23-14-16-46(2)3;1-36(10-9-23-68-62(66)67)50(72)30-46(33-58(64)80)55(77)32-47(34-59(65)81)54(76)31-45(25-39-11-5-4-6-12-39)53(75)26-41(13-7-8-22-63)56(78)35-49(38(3)70)57(79)28-43(17-21-61(84)85)51(73)27-42(16-20-60(82)83)52(74)29-44(37(2)69)24-40-14-18-48(71)19-15-40/h6-11,17-20,24-27,46-47,51-56,69,76-78H,5,12-16,21-23,28-45,71H2,1-4H3,(H,75,89)(H4,72,73,74);4-6,11-12,14-15,18-19,36,38,41-47,49,70-71H,7-10,13,16-17,20-35,63H2,1-3H3,(H2,64,80)(H2,65,81)(H,82,83)(H,84,85)(H4,66,67,68)
InChIKeyVIYIRMSXFMIACC-UHFFFAOYSA-N
XLogP11.82
TPSA796.20 Ų
H-Bond Donors16
H-Bond Acceptors33
Rotatable Bonds98
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002423.99
LogP ≤ 511.82
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[6-(4-aminobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-21-(diaminomethylideneamino)-3-(1-hydroxyethyl)-18-methyl-2,5,8,11,14,17-hexaoxohenicosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid;N-[34-amino-6,9-dibenzyl-24-[3-(diaminomethylideneamino)propyl]-2-hydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28-nonaoxo-30-propanoyltetratriacontan-3-yl]-5-methylhexanamide with MolForge

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Related Compounds

4-[6,21-bis(4-acetamidobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1-hydroxyethyl)-2,5,8,11,14,17,20,23-octaoxohexacosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid
CID 159682588
(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-8-amino-7-benzyl-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-carbamoyl-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;bis((4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-8-(methylamino)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid)
CID 162204240
(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5S)-6-amino-5-(hydroxymethyl)-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;bis((4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-8-(methylamino)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid)
CID 158391670
(4R,7S)-4-[[(2R,3S,6S,7S)-6-[[(4S,7R)-1-amino-8-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]carbamoyl]-8-hydroxy-7-methyl-6-oxooctanoic acid;N-[(2S,5S)-6-[[(2R,3S,6S,7R)-2,7-dihydroxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]amino]-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]hexadecanamide
CID 159724511
(4S,7R)-11-amino-4-[[(2S,5S)-5-[[(2R,5S)-5-[[(2S,5S)-2-benzyl-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoyl]amino]-7-methyl-5-oxoundecanoic acid
CID 58070978
(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-9-amino-5-methyl-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-4-oxodecanoic acid;(3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2R,5S)-5-[[(2S)-6-amino-2-methylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-7-hydroxy-5-oxooctanoic acid;N-[(2S)-1-[[(4R)-5-[[(2S,5R)-9-amino-5-(methylcarbamoyl)-3-oxononan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]hexadecanamide;(2R)-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]-N-[(2S)-3-oxopentan-2-yl]pentanediamide
CID 158986196
(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5R)-9-amino-5-methyl-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-4-oxodecanoic acid;(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-9-amino-5-methyl-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanediamide;(2S,5S)-2-(4-aminobutyl)-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanediamide
CID 157471493
(4R,7S,8R)-4-acetyl-7-[[(2S,5S)-5-[[(2R,5S,6R)-5-[[(2R,5S)-2-(3-amino-3-oxopropyl)-8-(diaminomethylideneamino)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxoheptanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-8-hydroxy-6-oxononanoic acid
CID 58537241
(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S)-1-carboxy-3-oxopentan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-5-(methylamino)-4-oxohexanoyl]amino]-5-oxoundecanoic acid;N-[(3R)-1-[[(3S,6R)-6-benzyl-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexadecanamide;(2S,5S)-2-[(2S)-butan-2-yl]-5-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-4-oxo-6-phenylhexanamide
CID 161259610
(3S,6R)-10-amino-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide
CID 159571889
(4S)-4-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-5-oxohexanoic acid
CID 58071046
N-[(2S)-1-[[(2S,5R)-6-[[(2S,5R)-8-(diaminomethylideneamino)-5-[[(4S,7R)-1-(diaminomethylideneamino)-7-[[(2S,5S)-5-(hydroxymethyl)-6-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]amino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-9-methyl-5-oxodecan-4-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]amino]-1-hydroxy-5-[(4-hydroxyphenyl)methyl]-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide
CID 58528510

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-aminobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-21-(diaminomethylideneamino)-3-(1-hydroxyethyl)-18-methyl-2,5,8,11,14,17-hexaoxohenicosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid;N-[34-amino-6,9-dibenzyl-24-[3-(diaminomethylideneamino)propyl]-2-hydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28-nonaoxo-30-propanoyltetratriacontan-3-yl]-5-methylhexanamide?
The IUPAC name of 4-[6-(4-aminobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-21-(diaminomethylideneamino)-3-(1-hydroxyethyl)-18-methyl-2,5,8,11,14,17-hexaoxohenicosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid;N-[34-amino-6,9-dibenzyl-24-[3-(diaminomethylideneamino)propyl]-2-hydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28-nonaoxo-30-propanoyltetratriacontan-3-yl]-5-methylhexanamide (CID 161311506) is 4-[6-(4-aminobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-21-(diaminomethylideneamino)-3-(1-hydroxyethyl)-18-methyl-2,5,8,11,14,17-hexaoxohenicosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid;N-[34-amino-6,9-dibenzyl-24-[3-(diaminomethylideneamino)propyl]-2-hydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28-nonaoxo-30-propanoyltetratriacontan-3-yl]-5-methylhexanamide.
What is the SMILES notation for 4-[6-(4-aminobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-21-(diaminomethylideneamino)-3-(1-hydroxyethyl)-18-methyl-2,5,8,11,14,17-hexaoxohenicosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid;N-[34-amino-6,9-dibenzyl-24-[3-(diaminomethylideneamino)propyl]-2-hydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28-nonaoxo-30-propanoyltetratriacontan-3-yl]-5-methylhexanamide?
The canonical SMILES for 4-[6-(4-aminobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-21-(diaminomethylideneamino)-3-(1-hydroxyethyl)-18-methyl-2,5,8,11,14,17-hexaoxohenicosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid;N-[34-amino-6,9-dibenzyl-24-[3-(diaminomethylideneamino)propyl]-2-hydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28-nonaoxo-30-propanoyltetratriacontan-3-yl]-5-methylhexanamide is CC(=O)C(CC(=O)C(CCC(=O)O)CC(=O)C(CCC(=O)O)CC(=O)C(CC(=O)C(CCCCN)CC(=O)C(CC(=O)C(CC(N)=O)CC(=O)C(CC(N)=O)CC(=O)C(C)CCCN=C(N)N)Cc1ccccc1)C(C)O)Cc1ccc(O)cc1.CCC(=O)C(CCCCN)CC(=O)CCC(=O)C(CCCN=C(N)N)CC(=O)C(CO)CC(=O)CCC(=O)CCC(=O)C(CC(=O)C(CC(=O)C(CC(=O)C(NC(=O)CCCC(C)C)C(C)O)Cc1ccccc1)Cc1ccccc1)Cc1ccc(O)cc1.
What is the InChIKey of 4-[6-(4-aminobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-21-(diaminomethylideneamino)-3-(1-hydroxyethyl)-18-methyl-2,5,8,11,14,17-hexaoxohenicosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid;N-[34-amino-6,9-dibenzyl-24-[3-(diaminomethylideneamino)propyl]-2-hydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28-nonaoxo-30-propanoyltetratriacontan-3-yl]-5-methylhexanamide?
The InChIKey is VIYIRMSXFMIACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H99N5O14.C62H88N6O17/c1-5-61(82)51(21-12-13-34-71)39-60(81)31-33-62(83)52(22-15-35-74-70(72)73)41-66(87)56(45-76)40-59(80)29-28-58(79)30-32-63(84)53(38-50-24-26-57(78)27-25-50)42-64(85)54(36-48-17-8-6-9-18-48)43-65(86)55(37-49-19-10-7-11-20-49)44-67(88)69(47(4)77)75-68(89)23-14-16-46(2)3;1-36(10-9-23-68-62(66)67)50(72)30-46(33-58(64)80)55(77)32-47(34-59(65)81)54(76)31-45(25-39-11-5-4-6-12-39)53(75)26-41(13-7-8-22-63)56(78)35-49(38(3)70)57(79)28-43(17-21-61(84)85)51(73)27-42(16-20-60(82)83)52(74)29-44(37(2)69)24-40-14-18-48(71)19-15-40/h6-11,17-20,24-27,46-47,51-56,69,76-78H,5,12-16,21-23,28-45,71H2,1-4H3,(H,75,89)(H4,72,73,74);4-6,11-12,14-15,18-19,36,38,41-47,49,70-71H,7-10,13,16-17,20-35,63H2,1-3H3,(H2,64,80)(H2,65,81)(H,82,83)(H,84,85)(H4,66,67,68).
What are the key properties of 4-[6-(4-aminobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-21-(diaminomethylideneamino)-3-(1-hydroxyethyl)-18-methyl-2,5,8,11,14,17-hexaoxohenicosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid;N-[34-amino-6,9-dibenzyl-24-[3-(diaminomethylideneamino)propyl]-2-hydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28-nonaoxo-30-propanoyltetratriacontan-3-yl]-5-methylhexanamide?
4-[6-(4-aminobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-21-(diaminomethylideneamino)-3-(1-hydroxyethyl)-18-methyl-2,5,8,11,14,17-hexaoxohenicosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid;N-[34-amino-6,9-dibenzyl-24-[3-(diaminomethylideneamino)propyl]-2-hydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28-nonaoxo-30-propanoyltetratriacontan-3-yl]-5-methylhexanamide has a molecular weight of 2423.99 g/mol, XLogP of 11.82, 98 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-aminobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-21-(diaminomethylideneamino)-3-(1-hydroxyethyl)-18-methyl-2,5,8,11,14,17-hexaoxohenicosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid;N-[34-amino-6,9-dibenzyl-24-[3-(diaminomethylideneamino)propyl]-2-hydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28-nonaoxo-30-propanoyltetratriacontan-3-yl]-5-methylhexanamide is sourced from PubChem (CID 161311506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).