(2S)-2-[[(2R)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(3R)-3-aminotetradecanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid

C58H88N12O18 — CID 10725053

IUPAC(2S)-2-[[(2R)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(3R)-3-aminotetradecanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
SMILESCCCCCCCCCCC[C@@H](N)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)NCc1c(OC)cc(OC)cc1OC)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C58H88N12O18/c1-5-6-7-8-9-10-11-12-13-15-34(59)25-51(77)64-40(28-47(60)73)53(79)66-39(24-33-17-19-35(72)20-18-33)52(78)67-41(29-48(61)74)54(80)65-38(21-22-50(76)63-31-37-45(87-3)26-36(86-2)27-46(37)88-4)57(83)70-23-14-16-44(70)56(82)68-42(30-49(62)75)55(81)69-43(32-71)58(84)85/h17-20,26-27,34,38-44,71-72H,5-16,21-25,28-32,59H2,1-4H3,(H2,60,73)(H2,61,74)(H2,62,75)(H,63,76)(H,64,77)(H,65,80)(H,66,79)(H,67,78)(H,68,82)(H,69,81)(H,84,85)/t34-,38+,39-,40+,41-,42-,43+,44+/m1/s1
InChIKeyRBKBGXZFMDJLCT-YMWKWWGFSA-N
MW1241.41 g/mol
LogP-1.70
Rot. Bonds42

About (2S)-2-[[(2R)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(3R)-3-aminotetradecanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2R)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(3R)-3-aminotetradecanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 10725053) has the molecular formula C58H88N12O18 and a molecular weight of 1241.41 g/mol. Its IUPAC name is (2S)-2-[[(2R)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(3R)-3-aminotetradecanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(3R)-3-aminotetradecanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
PubChem CID10725053
Molecular FormulaC58H88N12O18
Molecular Weight1241.41 g/mol
Exact Mass1240.63
IUPAC Name(2S)-2-[[(2R)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(3R)-3-aminotetradecanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
SMILESCCCCCCCCCCC[C@@H](N)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)NCc1c(OC)cc(OC)cc1OC)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C58H88N12O18/c1-5-6-7-8-9-10-11-12-13-15-34(59)25-51(77)64-40(28-47(60)73)53(79)66-39(24-33-17-19-35(72)20-18-33)52(78)67-41(29-48(61)74)54(80)65-38(21-22-50(76)63-31-37-45(87-3)26-36(86-2)27-46(37)88-4)57(83)70-23-14-16-44(70)56(82)68-42(30-49(62)75)55(81)69-43(32-71)58(84)85/h17-20,26-27,34,38-44,71-72H,5-16,21-25,28-32,59H2,1-4H3,(H2,60,73)(H2,61,74)(H2,62,75)(H,63,76)(H,64,77)(H,65,80)(H,66,79)(H,67,78)(H,68,82)(H,69,81)(H,84,85)/t34-,38+,39-,40+,41-,42-,43+,44+/m1/s1
InChIKeyRBKBGXZFMDJLCT-YMWKWWGFSA-N
XLogP-1.70
TPSA484.75 Ų
H-Bond Donors14
H-Bond Acceptors18
Rotatable Bonds42
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001241.41
LogP ≤ 5-1.70
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2R)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(3R)-3-aminotetradecanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175735270
5-[2-[(3-amino-1-carboxy-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 19952283
2-[[6-amino-2-[[1-[6-amino-2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 18378121
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18751059
4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 22658023
(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 134827647
(3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 11355275
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 175722321
(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 25256259
(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 175935559
2-[[2-[[1-[2-[(3-amino-2-hydroxydecanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 163149002
5-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 18743066

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(3R)-3-aminotetradecanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2R)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(3R)-3-aminotetradecanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid (CID 10725053) is (2S)-2-[[(2R)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(3R)-3-aminotetradecanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(3R)-3-aminotetradecanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(3R)-3-aminotetradecanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid is CCCCCCCCCCC[C@@H](N)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)NCc1c(OC)cc(OC)cc1OC)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(3R)-3-aminotetradecanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is RBKBGXZFMDJLCT-YMWKWWGFSA-N. The full InChI is InChI=1S/C58H88N12O18/c1-5-6-7-8-9-10-11-12-13-15-34(59)25-51(77)64-40(28-47(60)73)53(79)66-39(24-33-17-19-35(72)20-18-33)52(78)67-41(29-48(61)74)54(80)65-38(21-22-50(76)63-31-37-45(87-3)26-36(86-2)27-46(37)88-4)57(83)70-23-14-16-44(70)56(82)68-42(30-49(62)75)55(81)69-43(32-71)58(84)85/h17-20,26-27,34,38-44,71-72H,5-16,21-25,28-32,59H2,1-4H3,(H2,60,73)(H2,61,74)(H2,62,75)(H,63,76)(H,64,77)(H,65,80)(H,66,79)(H,67,78)(H,68,82)(H,69,81)(H,84,85)/t34-,38+,39-,40+,41-,42-,43+,44+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(3R)-3-aminotetradecanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(2R)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(3R)-3-aminotetradecanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 1241.41 g/mol, XLogP of -1.70, 42 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(3R)-3-aminotetradecanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[(2,4,6-trimethoxyphenyl)methylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 10725053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).