N-[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2S)-2-aminopropyl]amino]-2-methyl-4-oxopentyl]amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-4-amino-N-(2-oxopropyl)butanamide;3-[[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2R)-2-methyl-4-oxononadecyl]amino]-2-methyl-4-oxopentyl]amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-oxopropyl)amino]-3-oxopropanoic acid;(Z,2R)-N-[(2S)-6-amino-1-[4-aminobutanoyl(2-oxopropyl)amino]hexan-2-yl]-2-(4-aminobutyl)-4-oxohenicos-12-enamide;4-amino-N-[(Z,2R)-2-(4-aminobutyl)-4-oxohenicos-12-enyl]-N-(2-oxopropyl)butanamide

C203H346N22O34 — CID 160997411

IUPACN-[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2S)-2-aminopropyl]amino]-2-methyl-4-oxopentyl]amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-4-amino-N-(2-oxopropyl)butanamide;3-[[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2R)-2-methyl-4-oxononadecyl]amino]-2-methyl-4-oxopentyl]amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-oxopropyl)amino]-3-oxopropanoic acid;(Z,2R)-N-[(2S)-6-amino-1-[4-aminobutanoyl(2-oxopropyl)amino]hexan-2-yl]-2-(4-aminobutyl)-4-oxohenicos-12-enamide;4-amino-N-[(Z,2R)-2-(4-aminobutyl)-4-oxohenicos-12-enyl]-N-(2-oxopropyl)butanamide
SMILESCC(=O)CN(C[C@@H](CC(=O)CN(C[C@@H](CC(=O)CN(C[C@@H](CC(=O)CN(C[C@H](C)CC(=O)CN(C[C@H](C)N)C(C)=O)C(C)=O)CC(C)C)C(=O)CCCN)CC(C)C)C(=O)CCCN)CC(C)C)C(=O)CCCN.CCCCCCCC/C=C\CCCCCCCC(=O)CC(CCCCN)CN(CC(C)=O)C(=O)CCCN.CCCCCCCC/C=C\CCCCCCCC(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)CN(CC(C)=O)C(=O)CCCN.CCCCCCCCCCCCCCCC(=O)C[C@@H](C)CN(CC(=O)C[C@@H](C)CN(CC(=O)C[C@@H](Cc1ccccc1)CN(CC(=O)C[C@@H](Cc1ccccc1)CN(CC(=O)C[C@@H](Cc1ccccc1)CN(CC(C)=O)C(=O)CC(=O)O)C(=O)CC(=O)O)C(=O)CC(=O)O)C(C)=O)C(C)=O
InChIInChI=1S/C78H111N5O17.C55H101N9O10.C38H73N5O4.C32H61N3O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-28-35-68(87)36-57(2)47-79(60(5)85)53-69(88)37-58(3)48-80(61(6)86)54-70(89)41-66(39-63-31-24-20-25-32-63)51-82(74(93)45-77(97)98)56-72(91)43-67(40-64-33-26-21-27-34-64)52-83(75(94)46-78(99)100)55-71(90)42-65(38-62-29-22-19-23-30-62)50-81(49-59(4)84)73(92)44-76(95)96;1-38(2)21-46(31-62(30-43(9)65)53(72)15-12-18-56)26-51(70)36-64(55(74)17-14-20-58)33-48(23-40(5)6)27-52(71)37-63(54(73)16-13-19-57)32-47(22-39(3)4)25-50(69)35-60(44(10)66)28-41(7)24-49(68)34-61(45(11)67)29-42(8)59;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-36(45)30-34(23-18-20-27-39)38(47)42-35(24-19-21-28-40)32-43(31-33(2)44)37(46)26-22-29-41;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(37)26-30(21-18-19-24-33)28-35(27-29(2)36)32(38)23-20-25-34/h19-27,29-34,57-58,65-67H,7-18,28,35-56H2,1-6H3,(H,95,96)(H,97,98)(H,99,100);38-42,46-48H,12-37,56-59H2,1-11H3;10-11,34-35H,3-9,12-32,39-41H2,1-2H3,(H,42,47);10-11,30H,3-9,12-28,33-34H2,1-2H3/b;;2*11-10-/t57-,58-,65-,66-,67-;41-,42+,46-,47-,48-;34-,35+;/m111./s1
InChIKeyTVKVXGIIXGUEGK-QYIGHMCYSA-N
MW3639.12 g/mol
LogP27.47
Rot. Bonds161

About N-[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2S)-2-aminopropyl]amino]-2-methyl-4-oxopentyl]amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-4-amino-N-(2-oxopropyl)butanamide;3-[[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2R)-2-methyl-4-oxononadecyl]amino]-2-methyl-4-oxopentyl]amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-oxopropyl)amino]-3-oxopropanoic acid;(Z,2R)-N-[(2S)-6-amino-1-[4-aminobutanoyl(2-oxopropyl)amino]hexan-2-yl]-2-(4-aminobutyl)-4-oxohenicos-12-enamide;4-amino-N-[(Z,2R)-2-(4-aminobutyl)-4-oxohenicos-12-enyl]-N-(2-oxopropyl)butanamide

N-[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2S)-2-aminopropyl]amino]-2-methyl-4-oxopentyl]amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-4-amino-N-(2-oxopropyl)butanamide;3-[[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2R)-2-methyl-4-oxononadecyl]amino]-2-methyl-4-oxopentyl]amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-oxopropyl)amino]-3-oxopropanoic acid;(Z,2R)-N-[(2S)-6-amino-1-[4-aminobutanoyl(2-oxopropyl)amino]hexan-2-yl]-2-(4-aminobutyl)-4-oxohenicos-12-enamide;4-amino-N-[(Z,2R)-2-(4-aminobutyl)-4-oxohenicos-12-enyl]-N-(2-oxopropyl)butanamide (PubChem CID 160997411) has the molecular formula C203H346N22O34 and a molecular weight of 3639.12 g/mol. Its IUPAC name is N-[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2S)-2-aminopropyl]amino]-2-methyl-4-oxopentyl]amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-4-amino-N-(2-oxopropyl)butanamide;3-[[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2R)-2-methyl-4-oxononadecyl]amino]-2-methyl-4-oxopentyl]amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-oxopropyl)amino]-3-oxopropanoic acid;(Z,2R)-N-[(2S)-6-amino-1-[4-aminobutanoyl(2-oxopropyl)amino]hexan-2-yl]-2-(4-aminobutyl)-4-oxohenicos-12-enamide;4-amino-N-[(Z,2R)-2-(4-aminobutyl)-4-oxohenicos-12-enyl]-N-(2-oxopropyl)butanamide.

Molecular Properties

Compound NameN-[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2S)-2-aminopropyl]amino]-2-methyl-4-oxopentyl]amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-4-amino-N-(2-oxopropyl)butanamide;3-[[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2R)-2-methyl-4-oxononadecyl]amino]-2-methyl-4-oxopentyl]amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-oxopropyl)amino]-3-oxopropanoic acid;(Z,2R)-N-[(2S)-6-amino-1-[4-aminobutanoyl(2-oxopropyl)amino]hexan-2-yl]-2-(4-aminobutyl)-4-oxohenicos-12-enamide;4-amino-N-[(Z,2R)-2-(4-aminobutyl)-4-oxohenicos-12-enyl]-N-(2-oxopropyl)butanamide
PubChem CID160997411
Molecular FormulaC203H346N22O34
Molecular Weight3639.12 g/mol
Exact Mass3636.60
IUPAC NameN-[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2S)-2-aminopropyl]amino]-2-methyl-4-oxopentyl]amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-4-amino-N-(2-oxopropyl)butanamide;3-[[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2R)-2-methyl-4-oxononadecyl]amino]-2-methyl-4-oxopentyl]amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-oxopropyl)amino]-3-oxopropanoic acid;(Z,2R)-N-[(2S)-6-amino-1-[4-aminobutanoyl(2-oxopropyl)amino]hexan-2-yl]-2-(4-aminobutyl)-4-oxohenicos-12-enamide;4-amino-N-[(Z,2R)-2-(4-aminobutyl)-4-oxohenicos-12-enyl]-N-(2-oxopropyl)butanamide
SMILESCC(=O)CN(C[C@@H](CC(=O)CN(C[C@@H](CC(=O)CN(C[C@@H](CC(=O)CN(C[C@H](C)CC(=O)CN(C[C@H](C)N)C(C)=O)C(C)=O)CC(C)C)C(=O)CCCN)CC(C)C)C(=O)CCCN)CC(C)C)C(=O)CCCN.CCCCCCCC/C=C\CCCCCCCC(=O)CC(CCCCN)CN(CC(C)=O)C(=O)CCCN.CCCCCCCC/C=C\CCCCCCCC(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)CN(CC(C)=O)C(=O)CCCN.CCCCCCCCCCCCCCCC(=O)C[C@@H](C)CN(CC(=O)C[C@@H](C)CN(CC(=O)C[C@@H](Cc1ccccc1)CN(CC(=O)C[C@@H](Cc1ccccc1)CN(CC(=O)C[C@@H](Cc1ccccc1)CN(CC(C)=O)C(=O)CC(=O)O)C(=O)CC(=O)O)C(=O)CC(=O)O)C(C)=O)C(C)=O
InChIInChI=1S/C78H111N5O17.C55H101N9O10.C38H73N5O4.C32H61N3O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-28-35-68(87)36-57(2)47-79(60(5)85)53-69(88)37-58(3)48-80(61(6)86)54-70(89)41-66(39-63-31-24-20-25-32-63)51-82(74(93)45-77(97)98)56-72(91)43-67(40-64-33-26-21-27-34-64)52-83(75(94)46-78(99)100)55-71(90)42-65(38-62-29-22-19-23-30-62)50-81(49-59(4)84)73(92)44-76(95)96;1-38(2)21-46(31-62(30-43(9)65)53(72)15-12-18-56)26-51(70)36-64(55(74)17-14-20-58)33-48(23-40(5)6)27-52(71)37-63(54(73)16-13-19-57)32-47(22-39(3)4)25-50(69)35-60(44(10)66)28-41(7)24-49(68)34-61(45(11)67)29-42(8)59;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-36(45)30-34(23-18-20-27-39)38(47)42-35(24-19-21-28-40)32-43(31-33(2)44)37(46)26-22-29-41;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(37)26-30(21-18-19-24-33)28-35(27-29(2)36)32(38)23-20-25-34/h19-27,29-34,57-58,65-67H,7-18,28,35-56H2,1-6H3,(H,95,96)(H,97,98)(H,99,100);38-42,46-48H,12-37,56-59H2,1-11H3;10-11,34-35H,3-9,12-32,39-41H2,1-2H3,(H,42,47);10-11,30H,3-9,12-28,33-34H2,1-2H3/b;;2*11-10-/t57-,58-,65-,66-,67-;41-,42+,46-,47-,48-;34-,35+;/m111./s1
InChIKeyTVKVXGIIXGUEGK-QYIGHMCYSA-N
XLogP27.47
TPSA874.95 Ų
H-Bond Donors13
H-Bond Acceptors40
Rotatable Bonds161
Heavy Atoms259
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003639.12
LogP ≤ 527.47
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2S)-2-aminopropyl]amino]-2-methyl-4-oxopentyl]amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-4-amino-N-(2-oxopropyl)butanamide;3-[[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2R)-2-methyl-4-oxononadecyl]amino]-2-methyl-4-oxopentyl]amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-oxopropyl)amino]-3-oxopropanoic acid;(Z,2R)-N-[(2S)-6-amino-1-[4-aminobutanoyl(2-oxopropyl)amino]hexan-2-yl]-2-(4-aminobutyl)-4-oxohenicos-12-enamide;4-amino-N-[(Z,2R)-2-(4-aminobutyl)-4-oxohenicos-12-enyl]-N-(2-oxopropyl)butanamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R)-2-[3-[acetyl-[(2R)-2-methyl-4-oxononadecyl]amino]-2-oxopropyl]-6-aminohexyl]-4-amino-N-[(4R)-4-benzyl-5-[[(4R)-4-benzyl-5-[3-(1H-imidazol-5-yl)propanoyl-(2-oxopropyl)amino]-2-oxopentyl]-[3-(1H-imidazol-5-yl)propanoyl]amino]-2-oxopentyl]butanamide
CID 158611673
N-[(4R)-8-amino-4-[[[(4R)-8-amino-4-[[[(4R)-8-amino-4-[[[(4R)-8-amino-4-[[(3,3-dimethyl-2-oxobutyl)-(3-phenylpropanoyl)amino]methyl]-2-oxooctyl]-(3-phenylpropanoyl)amino]methyl]-2-oxooctyl]-(3-phenylpropanoyl)amino]methyl]-2-oxooctyl]-(3-phenylpropanoyl)amino]methyl]-2-oxooctyl]-N-[(2R)-2-benzyl-5-[[(2S)-2-benzyl-4,4-dimethylpentyl]-(4-methylpentanoyl)amino]-4-oxopentyl]-4-methylpentanamide;N-[(2R)-5-[[(2R)-6-amino-2-[3-[[(2R)-6-amino-2-[3-[[(2R)-5-[[(2R)-6-amino-2-(2,2-dimethylpropyl)hexyl]-(3-phenylpropanoyl)amino]-2-benzyl-4-oxopentyl]-(4-methylpentanoyl)amino]-2-oxopropyl]hexyl]-(3-phenylpropanoyl)amino]-2-oxopropyl]hexyl]-(3-phenylpropanoyl)amino]-2-benzyl-4-oxopentyl]-N-[(4R)-8-amino-4-[[(3,3-dimethyl-2-oxobutyl)-(3-phenylpropanoyl)amino]methyl]-2-oxooctyl]-4-methylpentanamide;N-[(2R)-5-[[(2R)-6-amino-2-[3-[[(2R)-6-amino-2-[3-[[(2R)-6-amino-2-(2,2-dimethylpropyl)hexyl]-(3-phenylpropanoyl)amino]-2-oxopropyl]hexyl]-(3-phenylpropanoyl)amino]-2-oxopropyl]hexyl]-(3-phenylpropanoyl)amino]-2-benzyl-4-oxopentyl]-N-[(4R)-8-amino-4-[[[(4R)-8-amino-4-[[(3,3-dimethyl-2-oxobutyl)-(3-phenylpropanoyl)amino]methyl]-2-oxooctyl]-(3-phenylpropanoyl)amino]methyl]-2-oxooctyl]-4-methylpentanamide
CID 157143835
prop-2-enyl N-[2-[[(2S)-1-[[2-[[(2S)-6-amino-1-[3-methylbutanoyl-[2-[[(2S)-4-methyl-1-[3-methylbutanoyl(2-oxopropyl)amino]pentan-2-yl]amino]-2-oxoethyl]amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2,6-diaminohexyl]carbamate
CID 122415385
N-[2-[[(2S)-1-[acetyl-[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2-aminopropyl]-3-cyclohexylpropanamide
CID 102290460
N-[2-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[2-oxopropyl(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(4-methylpentanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-methyl-N-[(2S)-2-(methylamino)-3-phenylpropyl]pentanamide
CID 118409304
N,N-bis[3-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]propyl]octanamide
CID 129151968
N-[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-(methylamino)hexyl]-(3-phenylpropanoyl)amino]acetyl]amino]hexyl]-(3-phenylpropanoyl)amino]acetyl]amino]hexyl]-(3-phenylpropanoyl)amino]acetyl]amino]hexyl]-(3-phenylpropanoyl)amino]acetyl]amino]hexyl]-N-(2-oxopropyl)-3-phenylpropanamide
CID 118409522
(2S,5R)-5-amino-N-[3-[3-[[(2S,5R)-5-amino-2-benzyl-7-methyl-4-oxooctanoyl]amino]propyl-octanoylamino]propyl]-2-benzyl-7-methyl-4-oxooctanamide
CID 159888266
benzyl (2S)-6-amino-2-[octadec-2-enoyl-[(Z)-octadec-9-enoyl]amino]hexanoate
CID 139764092
N-[(2R)-6-amino-2-[3-[[(2R)-6-amino-2-[3-[[(2R)-6-amino-2-[3-[[(2R)-6-amino-2-(2,2-dimethylpropyl)hexyl]-(3-phenylpropanoyl)amino]-2-oxopropyl]hexyl]-(3-phenylpropanoyl)amino]-2-oxopropyl]hexyl]-(3-phenylpropanoyl)amino]-2-oxopropyl]hexyl]-N-[(4R)-8-amino-4-[[[(4R)-8-amino-4-[[(3,3-dimethyl-2-oxobutyl)-(3-phenylpropanoyl)amino]methyl]-2-oxooctyl]-(3-phenylpropanoyl)amino]methyl]-2-oxooctyl]-3-phenylpropanamide;N-[(2R)-6-amino-2-[3-[[(2R)-6-amino-2-[3-[[(2R)-6-amino-2-(2,2-dimethylpropyl)hexyl]-(3-phenylpropanoyl)amino]-2-oxopropyl]hexyl]-(3-phenylpropanoyl)amino]-2-oxopropyl]hexyl]-N-[(4R)-8-amino-4-[[[(4R)-8-amino-4-[[(3,3-dimethyl-2-oxobutyl)-(3-phenylpropanoyl)amino]methyl]-2-oxooctyl]-(3-phenylpropanoyl)amino]methyl]-2-oxooctyl]-3-phenylpropanamide;N-[(2R)-6-amino-2-[3-[[(2R)-6-amino-2-[3-[[(2R)-6-amino-2-(2,2-dimethylpropyl)hexyl]-(3-phenylpropanoyl)amino]-2-oxopropyl]hexyl]-(3-phenylpropanoyl)amino]-2-oxopropyl]hexyl]-N-[(4R)-8-amino-4-[[(3,3-dimethyl-2-oxobutyl)-(3-phenylpropanoyl)amino]methyl]-2-oxooctyl]-3-phenylpropanamide
CID 160844399
(9E,12E)-N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octadeca-9,12-dienamide
CID 129148822
2-[(2-benzyl-4-oxooctanoyl)amino]-4-methylpentanoic acid
CID 174301937

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2S)-2-aminopropyl]amino]-2-methyl-4-oxopentyl]amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-4-amino-N-(2-oxopropyl)butanamide;3-[[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2R)-2-methyl-4-oxononadecyl]amino]-2-methyl-4-oxopentyl]amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-oxopropyl)amino]-3-oxopropanoic acid;(Z,2R)-N-[(2S)-6-amino-1-[4-aminobutanoyl(2-oxopropyl)amino]hexan-2-yl]-2-(4-aminobutyl)-4-oxohenicos-12-enamide;4-amino-N-[(Z,2R)-2-(4-aminobutyl)-4-oxohenicos-12-enyl]-N-(2-oxopropyl)butanamide?
The IUPAC name of N-[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2S)-2-aminopropyl]amino]-2-methyl-4-oxopentyl]amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-4-amino-N-(2-oxopropyl)butanamide;3-[[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2R)-2-methyl-4-oxononadecyl]amino]-2-methyl-4-oxopentyl]amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-oxopropyl)amino]-3-oxopropanoic acid;(Z,2R)-N-[(2S)-6-amino-1-[4-aminobutanoyl(2-oxopropyl)amino]hexan-2-yl]-2-(4-aminobutyl)-4-oxohenicos-12-enamide;4-amino-N-[(Z,2R)-2-(4-aminobutyl)-4-oxohenicos-12-enyl]-N-(2-oxopropyl)butanamide (CID 160997411) is N-[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2S)-2-aminopropyl]amino]-2-methyl-4-oxopentyl]amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-4-amino-N-(2-oxopropyl)butanamide;3-[[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2R)-2-methyl-4-oxononadecyl]amino]-2-methyl-4-oxopentyl]amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-oxopropyl)amino]-3-oxopropanoic acid;(Z,2R)-N-[(2S)-6-amino-1-[4-aminobutanoyl(2-oxopropyl)amino]hexan-2-yl]-2-(4-aminobutyl)-4-oxohenicos-12-enamide;4-amino-N-[(Z,2R)-2-(4-aminobutyl)-4-oxohenicos-12-enyl]-N-(2-oxopropyl)butanamide.
What is the SMILES notation for N-[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2S)-2-aminopropyl]amino]-2-methyl-4-oxopentyl]amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-4-amino-N-(2-oxopropyl)butanamide;3-[[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2R)-2-methyl-4-oxononadecyl]amino]-2-methyl-4-oxopentyl]amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-oxopropyl)amino]-3-oxopropanoic acid;(Z,2R)-N-[(2S)-6-amino-1-[4-aminobutanoyl(2-oxopropyl)amino]hexan-2-yl]-2-(4-aminobutyl)-4-oxohenicos-12-enamide;4-amino-N-[(Z,2R)-2-(4-aminobutyl)-4-oxohenicos-12-enyl]-N-(2-oxopropyl)butanamide?
The canonical SMILES for N-[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2S)-2-aminopropyl]amino]-2-methyl-4-oxopentyl]amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-4-amino-N-(2-oxopropyl)butanamide;3-[[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2R)-2-methyl-4-oxononadecyl]amino]-2-methyl-4-oxopentyl]amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-oxopropyl)amino]-3-oxopropanoic acid;(Z,2R)-N-[(2S)-6-amino-1-[4-aminobutanoyl(2-oxopropyl)amino]hexan-2-yl]-2-(4-aminobutyl)-4-oxohenicos-12-enamide;4-amino-N-[(Z,2R)-2-(4-aminobutyl)-4-oxohenicos-12-enyl]-N-(2-oxopropyl)butanamide is CC(=O)CN(C[C@@H](CC(=O)CN(C[C@@H](CC(=O)CN(C[C@@H](CC(=O)CN(C[C@H](C)CC(=O)CN(C[C@H](C)N)C(C)=O)C(C)=O)CC(C)C)C(=O)CCCN)CC(C)C)C(=O)CCCN)CC(C)C)C(=O)CCCN.CCCCCCCC/C=C\CCCCCCCC(=O)CC(CCCCN)CN(CC(C)=O)C(=O)CCCN.CCCCCCCC/C=C\CCCCCCCC(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)CN(CC(C)=O)C(=O)CCCN.CCCCCCCCCCCCCCCC(=O)C[C@@H](C)CN(CC(=O)C[C@@H](C)CN(CC(=O)C[C@@H](Cc1ccccc1)CN(CC(=O)C[C@@H](Cc1ccccc1)CN(CC(=O)C[C@@H](Cc1ccccc1)CN(CC(C)=O)C(=O)CC(=O)O)C(=O)CC(=O)O)C(=O)CC(=O)O)C(C)=O)C(C)=O.
What is the InChIKey of N-[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2S)-2-aminopropyl]amino]-2-methyl-4-oxopentyl]amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-4-amino-N-(2-oxopropyl)butanamide;3-[[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2R)-2-methyl-4-oxononadecyl]amino]-2-methyl-4-oxopentyl]amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-oxopropyl)amino]-3-oxopropanoic acid;(Z,2R)-N-[(2S)-6-amino-1-[4-aminobutanoyl(2-oxopropyl)amino]hexan-2-yl]-2-(4-aminobutyl)-4-oxohenicos-12-enamide;4-amino-N-[(Z,2R)-2-(4-aminobutyl)-4-oxohenicos-12-enyl]-N-(2-oxopropyl)butanamide?
The InChIKey is TVKVXGIIXGUEGK-QYIGHMCYSA-N. The full InChI is InChI=1S/C78H111N5O17.C55H101N9O10.C38H73N5O4.C32H61N3O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-28-35-68(87)36-57(2)47-79(60(5)85)53-69(88)37-58(3)48-80(61(6)86)54-70(89)41-66(39-63-31-24-20-25-32-63)51-82(74(93)45-77(97)98)56-72(91)43-67(40-64-33-26-21-27-34-64)52-83(75(94)46-78(99)100)55-71(90)42-65(38-62-29-22-19-23-30-62)50-81(49-59(4)84)73(92)44-76(95)96;1-38(2)21-46(31-62(30-43(9)65)53(72)15-12-18-56)26-51(70)36-64(55(74)17-14-20-58)33-48(23-40(5)6)27-52(71)37-63(54(73)16-13-19-57)32-47(22-39(3)4)25-50(69)35-60(44(10)66)28-41(7)24-49(68)34-61(45(11)67)29-42(8)59;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-36(45)30-34(23-18-20-27-39)38(47)42-35(24-19-21-28-40)32-43(31-33(2)44)37(46)26-22-29-41;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(37)26-30(21-18-19-24-33)28-35(27-29(2)36)32(38)23-20-25-34/h19-27,29-34,57-58,65-67H,7-18,28,35-56H2,1-6H3,(H,95,96)(H,97,98)(H,99,100);38-42,46-48H,12-37,56-59H2,1-11H3;10-11,34-35H,3-9,12-32,39-41H2,1-2H3,(H,42,47);10-11,30H,3-9,12-28,33-34H2,1-2H3/b;;2*11-10-/t57-,58-,65-,66-,67-;41-,42+,46-,47-,48-;34-,35+;/m111./s1.
What are the key properties of N-[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2S)-2-aminopropyl]amino]-2-methyl-4-oxopentyl]amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-4-amino-N-(2-oxopropyl)butanamide;3-[[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2R)-2-methyl-4-oxononadecyl]amino]-2-methyl-4-oxopentyl]amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-oxopropyl)amino]-3-oxopropanoic acid;(Z,2R)-N-[(2S)-6-amino-1-[4-aminobutanoyl(2-oxopropyl)amino]hexan-2-yl]-2-(4-aminobutyl)-4-oxohenicos-12-enamide;4-amino-N-[(Z,2R)-2-(4-aminobutyl)-4-oxohenicos-12-enyl]-N-(2-oxopropyl)butanamide?
N-[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2S)-2-aminopropyl]amino]-2-methyl-4-oxopentyl]amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-4-amino-N-(2-oxopropyl)butanamide;3-[[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2R)-2-methyl-4-oxononadecyl]amino]-2-methyl-4-oxopentyl]amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-oxopropyl)amino]-3-oxopropanoic acid;(Z,2R)-N-[(2S)-6-amino-1-[4-aminobutanoyl(2-oxopropyl)amino]hexan-2-yl]-2-(4-aminobutyl)-4-oxohenicos-12-enamide;4-amino-N-[(Z,2R)-2-(4-aminobutyl)-4-oxohenicos-12-enyl]-N-(2-oxopropyl)butanamide has a molecular weight of 3639.12 g/mol, XLogP of 27.47, 161 rotatable bonds, 13 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2S)-2-aminopropyl]amino]-2-methyl-4-oxopentyl]amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-4-amino-N-(2-oxopropyl)butanamide;3-[[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2R)-2-methyl-4-oxononadecyl]amino]-2-methyl-4-oxopentyl]amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-oxopropyl)amino]-3-oxopropanoic acid;(Z,2R)-N-[(2S)-6-amino-1-[4-aminobutanoyl(2-oxopropyl)amino]hexan-2-yl]-2-(4-aminobutyl)-4-oxohenicos-12-enamide;4-amino-N-[(Z,2R)-2-(4-aminobutyl)-4-oxohenicos-12-enyl]-N-(2-oxopropyl)butanamide is sourced from PubChem (CID 160997411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).