(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-6-[[(6S)-6-sulfanyloctanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid

C41H71N9O18S — CID 121488097

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-6-[[(6S)-6-sulfanyloctanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
SMILESCC[C@H](S)CCCCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIInChI=1S/C41H71N9O18S/c1-5-22(69)10-6-7-12-29(55)43-15-9-8-11-24(44-40(66)33(21(4)54)50-38(64)27(18-52)46-34(60)23(42)13-14-30(56)57)35(61)47-28(19-53)37(63)49-32(20(2)3)39(65)48-26(17-51)36(62)45-25(41(67)68)16-31(58)59/h20-28,32-33,51-54,69H,5-19,42H2,1-4H3,(H,43,55)(H,44,66)(H,45,62)(H,46,60)(H,47,61)(H,48,65)(H,49,63)(H,50,64)(H,56,57)(H,58,59)(H,67,68)/t21-,22+,23+,24+,25+,26+,27+,28+,32+,33+/m1/s1
InChIKeyCTDWGIZGIZAGSK-IAPPNBQNSA-N
MW1010.13 g/mol
LogP-5.30
Rot. Bonds36

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-6-[[(6S)-6-sulfanyloctanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-6-[[(6S)-6-sulfanyloctanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid (PubChem CID 121488097) has the molecular formula C41H71N9O18S and a molecular weight of 1010.13 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-6-[[(6S)-6-sulfanyloctanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-6-[[(6S)-6-sulfanyloctanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
PubChem CID121488097
Molecular FormulaC41H71N9O18S
Molecular Weight1010.13 g/mol
Exact Mass1009.46
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-6-[[(6S)-6-sulfanyloctanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
SMILESCC[C@H](S)CCCCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIInChI=1S/C41H71N9O18S/c1-5-22(69)10-6-7-12-29(55)43-15-9-8-11-24(44-40(66)33(21(4)54)50-38(64)27(18-52)46-34(60)23(42)13-14-30(56)57)35(61)47-28(19-53)37(63)49-32(20(2)3)39(65)48-26(17-51)36(62)45-25(41(67)68)16-31(58)59/h20-28,32-33,51-54,69H,5-19,42H2,1-4H3,(H,43,55)(H,44,66)(H,45,62)(H,46,60)(H,47,61)(H,48,65)(H,49,63)(H,50,64)(H,56,57)(H,58,59)(H,67,68)/t21-,22+,23+,24+,25+,26+,27+,28+,32+,33+/m1/s1
InChIKeyCTDWGIZGIZAGSK-IAPPNBQNSA-N
XLogP-5.30
TPSA451.64 Ų
H-Bond Donors17
H-Bond Acceptors17
Rotatable Bonds36
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.13
LogP ≤ 5-5.30
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-6-[[(6S)-6-sulfanyloctanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

4-amino-5-[[1-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700247
(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
6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 18263978
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 22698900
(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-6-(8-sulfanyloctanoylamino)hexanoyl]amino]-3-methylpentanoic acid
CID 101408971
(4S)-4-amino-5-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 11671933
4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 22697323
5-[[6-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-5-(ethylamino)-6-oxohexyl]amino]-2-[[4-carboxy-4-[[2-[[4-carboxy-2-[[2-[[4-carboxy-4-(4-carboxybutanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 123661792
(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 175899841
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 171666724
(4S)-4-amino-5-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 145455517
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 22700553

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-6-[[(6S)-6-sulfanyloctanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-6-[[(6S)-6-sulfanyloctanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid (CID 121488097) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-6-[[(6S)-6-sulfanyloctanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-6-[[(6S)-6-sulfanyloctanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-6-[[(6S)-6-sulfanyloctanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid is CC[C@H](S)CCCCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-6-[[(6S)-6-sulfanyloctanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?
The InChIKey is CTDWGIZGIZAGSK-IAPPNBQNSA-N. The full InChI is InChI=1S/C41H71N9O18S/c1-5-22(69)10-6-7-12-29(55)43-15-9-8-11-24(44-40(66)33(21(4)54)50-38(64)27(18-52)46-34(60)23(42)13-14-30(56)57)35(61)47-28(19-53)37(63)49-32(20(2)3)39(65)48-26(17-51)36(62)45-25(41(67)68)16-31(58)59/h20-28,32-33,51-54,69H,5-19,42H2,1-4H3,(H,43,55)(H,44,66)(H,45,62)(H,46,60)(H,47,61)(H,48,65)(H,49,63)(H,50,64)(H,56,57)(H,58,59)(H,67,68)/t21-,22+,23+,24+,25+,26+,27+,28+,32+,33+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-6-[[(6S)-6-sulfanyloctanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-6-[[(6S)-6-sulfanyloctanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid has a molecular weight of 1010.13 g/mol, XLogP of -5.30, 36 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-6-[[(6S)-6-sulfanyloctanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 121488097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).