(2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)butyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-4-oxo-7-(propanoylamino)octanedioic acid

C41H65N5O11 — CID 158115802

IUPAC(2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)butyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-4-oxo-7-(propanoylamino)octanedioic acid
SMILESCCCC[C@H](NCC[C@@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)CN[C@@H](CCCCNC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)CC)C(=O)O)C(=O)O)C(=O)CC
InChIInChI=1S/C41H65N5O11/c1-5-8-11-34(42-23-21-30(45-27(4)47)24-28-13-16-31(48)17-14-28)37(51)26-44-33(36(50)6-2)12-9-10-22-43-39(53)20-15-29(40(54)55)25-32(49)18-19-35(41(56)57)46-38(52)7-3/h13-14,16-17,29-30,33-35,42,44,48H,5-12,15,18-26H2,1-4H3,(H,43,53)(H,45,47)(H,46,52)(H,54,55)(H,56,57)/t29-,30+,33+,34+,35+/m1/s1
InChIKeyUTONCMNQKPGBAZ-DSNYFJJNSA-N
MW804.00 g/mol
LogP2.97
Rot. Bonds33

About (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)butyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-4-oxo-7-(propanoylamino)octanedioic acid

(2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)butyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-4-oxo-7-(propanoylamino)octanedioic acid (PubChem CID 158115802) has the molecular formula C41H65N5O11 and a molecular weight of 804.00 g/mol. Its IUPAC name is (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)butyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-4-oxo-7-(propanoylamino)octanedioic acid.

Molecular Properties

Compound Name(2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)butyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-4-oxo-7-(propanoylamino)octanedioic acid
PubChem CID158115802
Molecular FormulaC41H65N5O11
Molecular Weight804.00 g/mol
Exact Mass803.47
IUPAC Name(2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)butyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-4-oxo-7-(propanoylamino)octanedioic acid
SMILESCCCC[C@H](NCC[C@@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)CN[C@@H](CCCCNC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)CC)C(=O)O)C(=O)O)C(=O)CC
InChIInChI=1S/C41H65N5O11/c1-5-8-11-34(42-23-21-30(45-27(4)47)24-28-13-16-31(48)17-14-28)37(51)26-44-33(36(50)6-2)12-9-10-22-43-39(53)20-15-29(40(54)55)25-32(49)18-19-35(41(56)57)46-38(52)7-3/h13-14,16-17,29-30,33-35,42,44,48H,5-12,15,18-26H2,1-4H3,(H,43,53)(H,45,47)(H,46,52)(H,54,55)(H,56,57)/t29-,30+,33+,34+,35+/m1/s1
InChIKeyUTONCMNQKPGBAZ-DSNYFJJNSA-N
XLogP2.97
TPSA257.40 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds33
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.00
LogP ≤ 52.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)butyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-4-oxo-7-(propanoylamino)octanedioic acid with MolForge

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Related Compounds

(2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[3-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxyhexanoyl]amino]-4-oxooctanedioic acid
CID 157495267
(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 147658290
(2R,7S)-7-[[(4S)-4-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-2-[3-[[(5S)-5-amino-6-[[(5S)-5-ethyl-6-oxooctyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
CID 159829313
(2R)-2-[3-[[(5S)-7-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-[(4-methyl-2-oxopentyl)amino]-6-oxoheptyl]amino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid
CID 162144992
(2R,7S)-7-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4R,9S)-4,9-dicarboxy-9-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]-6-oxononanoyl]amino]butanoyl]amino]butanoyl]amino]-2-[3-[[(1S,6R)-1,6-dicarboxy-9-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4,9-dioxononyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen
CID 159044178
(2R,7S)-7-[[(4R,9S)-9-acetamido-4,9-dicarboxy-6-oxononanoyl]amino]-2-[3-[[2-[[(5R)-10-(1H-imidazol-5-yl)-8-oxo-5-propanoyldecyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
CID 160680379
2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-oxo-4-[[6-oxo-5-(propylamino)heptyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123418902
(2R,7S)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-7-(15-carboxypentadecanoylamino)-4-oxooctanedioic acid;molecular hydrogen
CID 159728248
(2R)-2-[3-[[(5S)-5-(ethylamino)-6-oxo-7-(2-oxopropylamino)heptyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;molecular hydrogen
CID 161139187
(2R)-2-[3-[[(5R)-5-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-9-methyl-7-oxodecyl]amino]-3-oxopropyl]-4-oxotricosanedioic acid
CID 159684176
(2S)-2-[[(1S)-1-carboxy-5-[(10-carboxy-8-oxotetradecanoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 58038802
2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123522191

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)butyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-4-oxo-7-(propanoylamino)octanedioic acid?
The IUPAC name of (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)butyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-4-oxo-7-(propanoylamino)octanedioic acid (CID 158115802) is (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)butyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-4-oxo-7-(propanoylamino)octanedioic acid.
What is the SMILES notation for (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)butyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-4-oxo-7-(propanoylamino)octanedioic acid?
The canonical SMILES for (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)butyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-4-oxo-7-(propanoylamino)octanedioic acid is CCCC[C@H](NCC[C@@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)CN[C@@H](CCCCNC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)CC)C(=O)O)C(=O)O)C(=O)CC.
What is the InChIKey of (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)butyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-4-oxo-7-(propanoylamino)octanedioic acid?
The InChIKey is UTONCMNQKPGBAZ-DSNYFJJNSA-N. The full InChI is InChI=1S/C41H65N5O11/c1-5-8-11-34(42-23-21-30(45-27(4)47)24-28-13-16-31(48)17-14-28)37(51)26-44-33(36(50)6-2)12-9-10-22-43-39(53)20-15-29(40(54)55)25-32(49)18-19-35(41(56)57)46-38(52)7-3/h13-14,16-17,29-30,33-35,42,44,48H,5-12,15,18-26H2,1-4H3,(H,43,53)(H,45,47)(H,46,52)(H,54,55)(H,56,57)/t29-,30+,33+,34+,35+/m1/s1.
What are the key properties of (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)butyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-4-oxo-7-(propanoylamino)octanedioic acid?
(2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)butyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-4-oxo-7-(propanoylamino)octanedioic acid has a molecular weight of 804.00 g/mol, XLogP of 2.97, 33 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)butyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-4-oxo-7-(propanoylamino)octanedioic acid is sourced from PubChem (CID 158115802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).