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

C74H114N10O9 — CID 158611673

IUPACN-[(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
SMILESCCCCCCCCCCCCCCCC(=O)C[C@@H](C)CN(CC(=O)C[C@@H](CCCCN)CN(CC(=O)C[C@@H](Cc1ccccc1)CN(CC(=O)C[C@@H](Cc1ccccc1)CN(CC(C)=O)C(=O)CCc1cnc[nH]1)C(=O)CCc1cnc[nH]1)C(=O)CCCN)C(C)=O
InChIInChI=1S/C74H114N10O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-32-68(87)40-58(2)48-81(60(4)86)53-69(88)43-63(31-24-25-38-75)50-83(72(91)33-26-39-76)54-70(89)45-65(42-62-29-21-18-22-30-62)52-84(74(93)37-35-67-47-78-57-80-67)55-71(90)44-64(41-61-27-19-17-20-28-61)51-82(49-59(3)85)73(92)36-34-66-46-77-56-79-66/h17-22,27-30,46-47,56-58,63-65H,5-16,23-26,31-45,48-55,75-76H2,1-4H3,(H,77,79)(H,78,80)/t58-,63-,64-,65-/m1/s1
InChIKeyWDFWXCBJTULTKZ-PAHOCVJDSA-N
MW1287.79 g/mol
LogP10.78
Rot. Bonds55

About 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

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 (PubChem CID 158611673) has the molecular formula C74H114N10O9 and a molecular weight of 1287.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID158611673
Molecular FormulaC74H114N10O9
Molecular Weight1287.79 g/mol
Exact Mass1286.88
IUPAC NameN-[(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
SMILESCCCCCCCCCCCCCCCC(=O)C[C@@H](C)CN(CC(=O)C[C@@H](CCCCN)CN(CC(=O)C[C@@H](Cc1ccccc1)CN(CC(=O)C[C@@H](Cc1ccccc1)CN(CC(C)=O)C(=O)CCc1cnc[nH]1)C(=O)CCc1cnc[nH]1)C(=O)CCCN)C(C)=O
InChIInChI=1S/C74H114N10O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-32-68(87)40-58(2)48-81(60(4)86)53-69(88)43-63(31-24-25-38-75)50-83(72(91)33-26-39-76)54-70(89)45-65(42-62-29-21-18-22-30-62)52-84(74(93)37-35-67-47-78-57-80-67)55-71(90)44-64(41-61-27-19-17-20-28-61)51-82(49-59(3)85)73(92)36-34-66-46-77-56-79-66/h17-22,27-30,46-47,56-58,63-65H,5-16,23-26,31-45,48-55,75-76H2,1-4H3,(H,77,79)(H,78,80)/t58-,63-,64-,65-/m1/s1
InChIKeyWDFWXCBJTULTKZ-PAHOCVJDSA-N
XLogP10.78
TPSA275.99 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds55
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001287.79
LogP ≤ 510.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
(4R)-4-butyl-6-oxo-12-phenyldodecanoic acid
CID 58252968
10-(1H-imidazol-5-yl)decan-2-one
CID 170211337
(2S)-2-amino-3-phenylpropanoic acid;(2S)-2,6-diaminohexanoic acid;dodecanoic acid
CID 67531425
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
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-aminopropanoic acid
CID 18657563
6-amino-N-[(2Z)-2-benzylideneheptyl]-N-(2-methylpropyl)hexanamide
CID 6247566
N,N-bis[3-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]propyl]octanamide
CID 129151968
butyl (2S)-2-[di(dodecanoyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 139763973
N-[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-6-aminohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide
CID 88573086

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCCC(=O)C[C@@H](C)CN(CC(=O)C[C@@H](CCCCN)CN(CC(=O)C[C@@H](Cc1ccccc1)CN(CC(=O)C[C@@H](Cc1ccccc1)CN(CC(C)=O)C(=O)CCc1cnc[nH]1)C(=O)CCc1cnc[nH]1)C(=O)CCCN)C(C)=O.
What is the InChIKey of 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?
The InChIKey is WDFWXCBJTULTKZ-PAHOCVJDSA-N. The full InChI is InChI=1S/C74H114N10O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-32-68(87)40-58(2)48-81(60(4)86)53-69(88)43-63(31-24-25-38-75)50-83(72(91)33-26-39-76)54-70(89)45-65(42-62-29-21-18-22-30-62)52-84(74(93)37-35-67-47-78-57-80-67)55-71(90)44-64(41-61-27-19-17-20-28-61)51-82(49-59(3)85)73(92)36-34-66-46-77-56-79-66/h17-22,27-30,46-47,56-58,63-65H,5-16,23-26,31-45,48-55,75-76H2,1-4H3,(H,77,79)(H,78,80)/t58-,63-,64-,65-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1287.79 g/mol, XLogP of 10.78, 55 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158611673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).