(2S)-1-[(2R)-2-[[(2S)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C36H54N8O14 — CID 175741980

IUPAC(2S)-1-[(2R)-2-[[(2S)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C36H54N8O14/c1-18(35(56)44-16-4-6-26(44)36(57)58)39-31(52)24(12-14-28(49)50)41-34(55)29(19(2)45)43-33(54)25(17-20-7-9-21(46)10-8-20)42-32(53)23(5-3-15-37)40-30(51)22(38)11-13-27(47)48/h7-10,18-19,22-26,29,45-46H,3-6,11-17,37-38H2,1-2H3,(H,39,52)(H,40,51)(H,41,55)(H,42,53)(H,43,54)(H,47,48)(H,49,50)(H,57,58)/t18-,19-,22+,23-,24+,25-,26+,29-/m1/s1
InChIKeyWVCSPIUYKAXOOF-JAGQVXATSA-N
MW822.87 g/mol
LogP-3.37
Rot. Bonds24

About (2S)-1-[(2R)-2-[[(2S)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2R)-2-[[(2S)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 175741980) has the molecular formula C36H54N8O14 and a molecular weight of 822.87 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[[(2S)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-[[(2S)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID175741980
Molecular FormulaC36H54N8O14
Molecular Weight822.87 g/mol
Exact Mass822.38
IUPAC Name(2S)-1-[(2R)-2-[[(2S)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C36H54N8O14/c1-18(35(56)44-16-4-6-26(44)36(57)58)39-31(52)24(12-14-28(49)50)41-34(55)29(19(2)45)43-33(54)25(17-20-7-9-21(46)10-8-20)42-32(53)23(5-3-15-37)40-30(51)22(38)11-13-27(47)48/h7-10,18-19,22-26,29,45-46H,3-6,11-17,37-38H2,1-2H3,(H,39,52)(H,40,51)(H,41,55)(H,42,53)(H,43,54)(H,47,48)(H,49,50)(H,57,58)/t18-,19-,22+,23-,24+,25-,26+,29-/m1/s1
InChIKeyWVCSPIUYKAXOOF-JAGQVXATSA-N
XLogP-3.37
TPSA370.21 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.87
LogP ≤ 5-3.37
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Analyze (2S)-1-[(2R)-2-[[(2S)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 22700166
(4S)-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-oxopentanoic acid
CID 10350740
1-[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 18309556
(4S)-4-amino-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 175999053
1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18309836
(2S)-1-[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 175903602
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 175716904
acetic acid;(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 155977608
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 24798527
1-[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18302694
(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 46868962
1-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 19950133

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-[[(2S)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2R)-2-[[(2S)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 175741980) is (2S)-1-[(2R)-2-[[(2S)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2R)-2-[[(2S)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2R)-2-[[(2S)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2R)-2-[[(2S)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WVCSPIUYKAXOOF-JAGQVXATSA-N. The full InChI is InChI=1S/C36H54N8O14/c1-18(35(56)44-16-4-6-26(44)36(57)58)39-31(52)24(12-14-28(49)50)41-34(55)29(19(2)45)43-33(54)25(17-20-7-9-21(46)10-8-20)42-32(53)23(5-3-15-37)40-30(51)22(38)11-13-27(47)48/h7-10,18-19,22-26,29,45-46H,3-6,11-17,37-38H2,1-2H3,(H,39,52)(H,40,51)(H,41,55)(H,42,53)(H,43,54)(H,47,48)(H,49,50)(H,57,58)/t18-,19-,22+,23-,24+,25-,26+,29-/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-[[(2S)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2R)-2-[[(2S)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 822.87 g/mol, XLogP of -3.37, 24 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-[[(2S)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175741980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).