methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-[3-[18-[3-(hexylamino)-3-oxopropyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]amino]-4-methylpentanoate

C66H95N13O8 — CID 87575129

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-[3-[18-[3-(hexylamino)-3-oxopropyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]amino]-4-methylpentanoate
SMILESCCCCCCNC(=O)CCC1=C(C)c2cc3cc(C)c(cc4cc(C)c(cc5nc(cc1n2)C(CCC(=O)NN(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)C(C)C)[C@@H](CC(C)C)C(=O)OC)=C5C)[nH]4)[nH]3
InChIInChI=1S/C66H95N13O8/c1-15-16-17-18-23-69-59(80)21-19-47-42(12)51-30-45-27-40(10)49(71-45)29-44-28-41(11)50(72-44)32-52-43(13)48(54(74-52)33-53(47)73-51)20-22-60(81)78-79(58(26-38(6)7)66(86)87-14)65(85)57(25-37(4)5)77-62(82)55(24-36(2)3)75-63(83)56(31-46-34-68-35-70-46)76-64(84)61(67)39(8)9/h27-30,32-39,55-58,61,71-72H,15-26,31,67H2,1-14H3,(H,68,70)(H,69,80)(H,75,83)(H,76,84)(H,77,82)(H,78,81)/b44-29-,45-30-,49-29-,50-32-,51-30-,52-32-,53-33-,54-33-/t55-,56-,57-,58-,61-/m0/s1
InChIKeyRGDRBGSDGCTOTP-COPMXUFMSA-N
MW1198.57 g/mol
LogP8.99
Rot. Bonds29

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-[3-[18-[3-(hexylamino)-3-oxopropyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-[3-[18-[3-(hexylamino)-3-oxopropyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]amino]-4-methylpentanoate (PubChem CID 87575129) has the molecular formula C66H95N13O8 and a molecular weight of 1198.57 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-[3-[18-[3-(hexylamino)-3-oxopropyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-[3-[18-[3-(hexylamino)-3-oxopropyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]amino]-4-methylpentanoate
PubChem CID87575129
Molecular FormulaC66H95N13O8
Molecular Weight1198.57 g/mol
Exact Mass1197.74
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-[3-[18-[3-(hexylamino)-3-oxopropyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]amino]-4-methylpentanoate
SMILESCCCCCCNC(=O)CCC1=C(C)c2cc3cc(C)c(cc4cc(C)c(cc5nc(cc1n2)C(CCC(=O)NN(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)C(C)C)[C@@H](CC(C)C)C(=O)OC)=C5C)[nH]4)[nH]3
InChIInChI=1S/C66H95N13O8/c1-15-16-17-18-23-69-59(80)21-19-47-42(12)51-30-45-27-40(10)49(71-45)29-44-28-41(11)50(72-44)32-52-43(13)48(54(74-52)33-53(47)73-51)20-22-60(81)78-79(58(26-38(6)7)66(86)87-14)65(85)57(25-37(4)5)77-62(82)55(24-36(2)3)75-63(83)56(31-46-34-68-35-70-46)76-64(84)61(67)39(8)9/h27-30,32-39,55-58,61,71-72H,15-26,31,67H2,1-14H3,(H,68,70)(H,69,80)(H,75,83)(H,76,84)(H,77,82)(H,78,81)/b44-29-,45-30-,49-29-,50-32-,51-30-,52-32-,53-33-,54-33-/t55-,56-,57-,58-,61-/m0/s1
InChIKeyRGDRBGSDGCTOTP-COPMXUFMSA-N
XLogP8.99
TPSA304.17 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001198.57
LogP ≤ 58.99
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-[3-[18-[3-(hexylamino)-3-oxopropyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]amino]-4-methylpentanoate with MolForge

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Related Compounds

2-[2-[3-[18-[3-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid;iron(3+)
CID 71656586
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
CID 86297661
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N,4-dimethylpentanamide
CID 23572345
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 73353617
N-[3-(1H-imidazol-5-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
CID 123905839
ethyl (2R)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoate
CID 174225790
cadmium;3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 87265235
(2S)-2-(3-aminopropanoylamino)-N-hexyl-3-(1H-imidazol-5-yl)propanamide
CID 50942618
methyl (2S)-3-(1H-imidazol-5-yl)-2-(octadecylcarbamoylamino)propanoate
CID 132968908
3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-hydroxy-N-(hydroxymethyl)acetamide)
CID 19756522
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18294814
methyl (2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 21122343

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-[3-[18-[3-(hexylamino)-3-oxopropyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-[3-[18-[3-(hexylamino)-3-oxopropyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]amino]-4-methylpentanoate (CID 87575129) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-[3-[18-[3-(hexylamino)-3-oxopropyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-[3-[18-[3-(hexylamino)-3-oxopropyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-[3-[18-[3-(hexylamino)-3-oxopropyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]amino]-4-methylpentanoate is CCCCCCNC(=O)CCC1=C(C)c2cc3cc(C)c(cc4cc(C)c(cc5nc(cc1n2)C(CCC(=O)NN(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)C(C)C)[C@@H](CC(C)C)C(=O)OC)=C5C)[nH]4)[nH]3.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-[3-[18-[3-(hexylamino)-3-oxopropyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]amino]-4-methylpentanoate?
The InChIKey is RGDRBGSDGCTOTP-COPMXUFMSA-N. The full InChI is InChI=1S/C66H95N13O8/c1-15-16-17-18-23-69-59(80)21-19-47-42(12)51-30-45-27-40(10)49(71-45)29-44-28-41(11)50(72-44)32-52-43(13)48(54(74-52)33-53(47)73-51)20-22-60(81)78-79(58(26-38(6)7)66(86)87-14)65(85)57(25-37(4)5)77-62(82)55(24-36(2)3)75-63(83)56(31-46-34-68-35-70-46)76-64(84)61(67)39(8)9/h27-30,32-39,55-58,61,71-72H,15-26,31,67H2,1-14H3,(H,68,70)(H,69,80)(H,75,83)(H,76,84)(H,77,82)(H,78,81)/b44-29-,45-30-,49-29-,50-32-,51-30-,52-32-,53-33-,54-33-/t55-,56-,57-,58-,61-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-[3-[18-[3-(hexylamino)-3-oxopropyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-[3-[18-[3-(hexylamino)-3-oxopropyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]amino]-4-methylpentanoate has a molecular weight of 1198.57 g/mol, XLogP of 8.99, 29 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-[3-[18-[3-(hexylamino)-3-oxopropyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]amino]-4-methylpentanoate is sourced from PubChem (CID 87575129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).