(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

C26H42N8O12 — CID 46868962

IUPAC(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
SMILESC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C26H42N8O12/c1-11(25(44)34-9-3-4-16(34)26(45)46)30-24(43)20(12(2)35)33-23(42)15(10-19(38)39)32-22(41)14(6-8-18(29)37)31-21(40)13(27)5-7-17(28)36/h11-16,20,35H,3-10,27H2,1-2H3,(H2,28,36)(H2,29,37)(H,30,43)(H,31,40)(H,32,41)(H,33,42)(H,38,39)(H,45,46)/t11-,12+,13-,14-,15-,16-,20-/m0/s1
InChIKeyKTMSDVHOEYEJHG-WIGDFRRSSA-N
MW658.67 g/mol
LogP-5.27
Rot. Bonds19

About (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

(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 (PubChem CID 46868962) has the molecular formula C26H42N8O12 and a molecular weight of 658.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46868962
Molecular FormulaC26H42N8O12
Molecular Weight658.67 g/mol
Exact Mass658.29
IUPAC Name(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
SMILESC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C26H42N8O12/c1-11(25(44)34-9-3-4-16(34)26(45)46)30-24(43)20(12(2)35)33-23(42)15(10-19(38)39)32-22(41)14(6-8-18(29)37)31-21(40)13(27)5-7-17(28)36/h11-16,20,35H,3-10,27H2,1-2H3,(H2,28,36)(H2,29,37)(H,30,43)(H,31,40)(H,32,41)(H,33,42)(H,38,39)(H,45,46)/t11-,12+,13-,14-,15-,16-,20-/m0/s1
InChIKeyKTMSDVHOEYEJHG-WIGDFRRSSA-N
XLogP-5.27
TPSA343.74 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.67
LogP ≤ 5-5.27
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Related Compounds

1-[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18265169
1-[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18479096
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 175725512
1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 18482768
1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22658473
1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 18478379
1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18484688
1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22700186
1-[5-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18239063
1-[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18484488
1-[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18262534
1-[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 18242920

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (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?
The InChIKey is KTMSDVHOEYEJHG-WIGDFRRSSA-N. The full InChI is InChI=1S/C26H42N8O12/c1-11(25(44)34-9-3-4-16(34)26(45)46)30-24(43)20(12(2)35)33-23(42)15(10-19(38)39)32-22(41)14(6-8-18(29)37)31-21(40)13(27)5-7-17(28)36/h11-16,20,35H,3-10,27H2,1-2H3,(H2,28,36)(H2,29,37)(H,30,43)(H,31,40)(H,32,41)(H,33,42)(H,38,39)(H,45,46)/t11-,12+,13-,14-,15-,16-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 658.67 g/mol, XLogP of -5.27, 19 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46868962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).