(2R,5S)-2-(4-aminobutyl)-5-[[(2S)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanediamide

C46H78N6O8S — CID 157471488

IUPAC(2R,5S)-2-(4-aminobutyl)-5-[[(2S)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanediamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)NCC(=O)C[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)CC(CCCCN)C(=O)NC
InChIInChI=1S/C46H78N6O8S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-43(57)51-40(27-29-61-3)46(60)50-33-38(54)31-36(30-34-21-23-37(53)24-22-34)45(59)52-39(25-26-42(48)56)41(55)32-35(44(58)49-2)19-17-18-28-47/h21-24,35-36,39-40,53H,4-20,25-33,47H2,1-3H3,(H2,48,56)(H,49,58)(H,50,60)(H,51,57)(H,52,59)/t35?,36-,39-,40-/m0/s1
InChIKeyJATRHHBQMWJYBG-RMBGKPHCSA-N
MW875.23 g/mol
LogP5.55
Rot. Bonds38

About (2R,5S)-2-(4-aminobutyl)-5-[[(2S)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanediamide

(2R,5S)-2-(4-aminobutyl)-5-[[(2S)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanediamide (PubChem CID 157471488) has the molecular formula C46H78N6O8S and a molecular weight of 875.23 g/mol. Its IUPAC name is (2R,5S)-2-(4-aminobutyl)-5-[[(2S)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanediamide.

Molecular Properties

Compound Name(2R,5S)-2-(4-aminobutyl)-5-[[(2S)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanediamide
PubChem CID157471488
Molecular FormulaC46H78N6O8S
Molecular Weight875.23 g/mol
Exact Mass874.56
IUPAC Name(2R,5S)-2-(4-aminobutyl)-5-[[(2S)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanediamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)NCC(=O)C[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)CC(CCCCN)C(=O)NC
InChIInChI=1S/C46H78N6O8S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-43(57)51-40(27-29-61-3)46(60)50-33-38(54)31-36(30-34-21-23-37(53)24-22-34)45(59)52-39(25-26-42(48)56)41(55)32-35(44(58)49-2)19-17-18-28-47/h21-24,35-36,39-40,53H,4-20,25-33,47H2,1-3H3,(H2,48,56)(H,49,58)(H,50,60)(H,51,57)(H,52,59)/t35?,36-,39-,40-/m0/s1
InChIKeyJATRHHBQMWJYBG-RMBGKPHCSA-N
XLogP5.55
TPSA239.88 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.23
LogP ≤ 55.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,5S)-2-(4-aminobutyl)-5-[[(2S)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanediamide with MolForge

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Related Compounds

(2R,5S)-2-(4-aminobutyl)-N-[(2R)-6-aminohexan-2-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide
CID 160529176
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[4-methylsulfanyl-2-[2-(tetradecanoylamino)octadecanoylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]-N-methylpentanediamide
CID 118281221
(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
(2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]pentanediamide
CID 89349511
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentanediamide
CID 118438568
(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)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-oxopentanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(5S,8R)-1-amino-8-[[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide
CID 160559012
(2S)-N-[(4R)-5-[[(4S,7R)-7-acetyl-1,11-diamino-1,5-dioxoundecan-4-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]-2-(2-methylsulfanylethyl)-4-oxononadecanamide;(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-9-amino-5-(methylamino)-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-4-oxodecanoic acid
CID 160814281
(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)-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-5-[[(2S)-5-[5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl]pentanoylamino]-2-(2-methylsulfanylethyl)-4-oxohenicosanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-8-amino-2-(4-aminobutyl)-4,8-dioxooctanoyl]amino]-9-amino-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-amino-4-oxobutanoic acid
CID 158865531
(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
(2R)-N-[(5S,8R)-1,12-diamino-8-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-6-oxododecan-5-yl]-2-[(3S)-3-[[5-(hexadecanoylamino)-4-oxooct-7-ynoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide
CID 162180204
4-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 19074053

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-(4-aminobutyl)-5-[[(2S)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanediamide?
The IUPAC name of (2R,5S)-2-(4-aminobutyl)-5-[[(2S)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanediamide (CID 157471488) is (2R,5S)-2-(4-aminobutyl)-5-[[(2S)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanediamide.
What is the SMILES notation for (2R,5S)-2-(4-aminobutyl)-5-[[(2S)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanediamide?
The canonical SMILES for (2R,5S)-2-(4-aminobutyl)-5-[[(2S)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanediamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)NCC(=O)C[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)CC(CCCCN)C(=O)NC.
What is the InChIKey of (2R,5S)-2-(4-aminobutyl)-5-[[(2S)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanediamide?
The InChIKey is JATRHHBQMWJYBG-RMBGKPHCSA-N. The full InChI is InChI=1S/C46H78N6O8S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-43(57)51-40(27-29-61-3)46(60)50-33-38(54)31-36(30-34-21-23-37(53)24-22-34)45(59)52-39(25-26-42(48)56)41(55)32-35(44(58)49-2)19-17-18-28-47/h21-24,35-36,39-40,53H,4-20,25-33,47H2,1-3H3,(H2,48,56)(H,49,58)(H,50,60)(H,51,57)(H,52,59)/t35?,36-,39-,40-/m0/s1.
What are the key properties of (2R,5S)-2-(4-aminobutyl)-5-[[(2S)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanediamide?
(2R,5S)-2-(4-aminobutyl)-5-[[(2S)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanediamide has a molecular weight of 875.23 g/mol, XLogP of 5.55, 38 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-(4-aminobutyl)-5-[[(2S)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanediamide is sourced from PubChem (CID 157471488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).