(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid

C41H66N12O26 — CID 175689884

IUPAC(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C41H66N12O26/c1-15(59)30(53-39(76)25(14-58)49-31(68)16(43)10-54)40(77)52-24(13-57)38(75)51-22(11-55)36(73)44-17(4-2-3-5-42)32(69)50-23(12-56)37(74)47-19(7-27(62)63)34(71)45-18(6-26(60)61)33(70)46-20(8-28(64)65)35(72)48-21(41(78)79)9-29(66)67/h15-25,30,54-59H,2-14,42-43H2,1H3,(H,44,73)(H,45,71)(H,46,70)(H,47,74)(H,48,72)(H,49,68)(H,50,69)(H,51,75)(H,52,77)(H,53,76)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,78,79)/t15-,16-,17+,18-,19+,20+,21-,22-,23-,24+,25+,30+/m1/s1
InChIKeyQWCBAYDTCUDYNO-JBBDLEMKSA-N
MW1143.04 g/mol
LogP-13.38
Rot. Bonds39

About (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid

(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (PubChem CID 175689884) has the molecular formula C41H66N12O26 and a molecular weight of 1143.04 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
PubChem CID175689884
Molecular FormulaC41H66N12O26
Molecular Weight1143.04 g/mol
Exact Mass1142.42
IUPAC Name(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C41H66N12O26/c1-15(59)30(53-39(76)25(14-58)49-31(68)16(43)10-54)40(77)52-24(13-57)38(75)51-22(11-55)36(73)44-17(4-2-3-5-42)32(69)50-23(12-56)37(74)47-19(7-27(62)63)34(71)45-18(6-26(60)61)33(70)46-20(8-28(64)65)35(72)48-21(41(78)79)9-29(66)67/h15-25,30,54-59H,2-14,42-43H2,1H3,(H,44,73)(H,45,71)(H,46,70)(H,47,74)(H,48,72)(H,49,68)(H,50,69)(H,51,75)(H,52,77)(H,53,76)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,78,79)/t15-,16-,17+,18-,19+,20+,21-,22-,23-,24+,25+,30+/m1/s1
InChIKeyQWCBAYDTCUDYNO-JBBDLEMKSA-N
XLogP-13.38
TPSA650.92 Ų
H-Bond Donors23
H-Bond Acceptors23
Rotatable Bonds39
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.04
LogP ≤ 5-13.38
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(3R)-4-amino-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 175690338
2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoic acid
CID 18743720
2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 18741885
3-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 18743575
6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 18263978
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18239152
(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 10326836
2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18741726
6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18253000
2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 18253114
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]propanoic acid
CID 90667995
2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18744933

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (CID 175689884) is (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The InChIKey is QWCBAYDTCUDYNO-JBBDLEMKSA-N. The full InChI is InChI=1S/C41H66N12O26/c1-15(59)30(53-39(76)25(14-58)49-31(68)16(43)10-54)40(77)52-24(13-57)38(75)51-22(11-55)36(73)44-17(4-2-3-5-42)32(69)50-23(12-56)37(74)47-19(7-27(62)63)34(71)45-18(6-26(60)61)33(70)46-20(8-28(64)65)35(72)48-21(41(78)79)9-29(66)67/h15-25,30,54-59H,2-14,42-43H2,1H3,(H,44,73)(H,45,71)(H,46,70)(H,47,74)(H,48,72)(H,49,68)(H,50,69)(H,51,75)(H,52,77)(H,53,76)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,78,79)/t15-,16-,17+,18-,19+,20+,21-,22-,23-,24+,25+,30+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid has a molecular weight of 1143.04 g/mol, XLogP of -13.38, 39 rotatable bonds, 23 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 175689884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).