(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid

C36H59N11O15S — CID 25215951

IUPAC(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(C)C)C(=O)O
InChIInChI=1S/C36H59N11O15S/c1-16(2)28(35(60)46-29(17(3)4)36(61)62)45-34(59)22-6-5-9-47(22)26(52)13-39-24(50)11-40-32(57)21(14-48)44-33(58)20(10-27(53)54)42-25(51)12-41-31(56)19(7-8-23(38)49)43-30(55)18(37)15-63/h16-22,28-29,48,63H,5-15,37H2,1-4H3,(H2,38,49)(H,39,50)(H,40,57)(H,41,56)(H,42,51)(H,43,55)(H,44,58)(H,45,59)(H,46,60)(H,53,54)(H,61,62)/t18-,19-,20-,21-,22-,28-,29-/m0/s1
InChIKeyFIUWCLSQKMJXKA-PIJGUAIGSA-N
MW918.00 g/mol
LogP-6.86
Rot. Bonds27

About (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (PubChem CID 25215951) has the molecular formula C36H59N11O15S and a molecular weight of 918.00 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
PubChem CID25215951
Molecular FormulaC36H59N11O15S
Molecular Weight918.00 g/mol
Exact Mass917.39
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(C)C)C(=O)O
InChIInChI=1S/C36H59N11O15S/c1-16(2)28(35(60)46-29(17(3)4)36(61)62)45-34(59)22-6-5-9-47(22)26(52)13-39-24(50)11-40-32(57)21(14-48)44-33(58)20(10-27(53)54)42-25(51)12-41-31(56)19(7-8-23(38)49)43-30(55)18(37)15-63/h16-22,28-29,48,63H,5-15,37H2,1-4H3,(H2,38,49)(H,39,50)(H,40,57)(H,41,56)(H,42,51)(H,43,55)(H,44,58)(H,45,59)(H,46,60)(H,53,54)(H,61,62)/t18-,19-,20-,21-,22-,28-,29-/m0/s1
InChIKeyFIUWCLSQKMJXKA-PIJGUAIGSA-N
XLogP-6.86
TPSA417.05 Ų
H-Bond Donors14
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.00
LogP ≤ 5-6.86
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 25215711
(2S)-2-[[(2S)-1-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 10167990
(4S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[(2S)-2-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 10148197
(4S)-4-amino-5-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 46176538
(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 10171151
(3S)-3-amino-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[(2S)-2-[[(2S)-3-carboxy-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 175691470
(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 134827532
4-amino-5-[[2-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265528
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 46208676
2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 18257200
2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 175759885
(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 10284610

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (CID 25215951) is (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is FIUWCLSQKMJXKA-PIJGUAIGSA-N. The full InChI is InChI=1S/C36H59N11O15S/c1-16(2)28(35(60)46-29(17(3)4)36(61)62)45-34(59)22-6-5-9-47(22)26(52)13-39-24(50)11-40-32(57)21(14-48)44-33(58)20(10-27(53)54)42-25(51)12-41-31(56)19(7-8-23(38)49)43-30(55)18(37)15-63/h16-22,28-29,48,63H,5-15,37H2,1-4H3,(H2,38,49)(H,39,50)(H,40,57)(H,41,56)(H,42,51)(H,43,55)(H,44,58)(H,45,59)(H,46,60)(H,53,54)(H,61,62)/t18-,19-,20-,21-,22-,28-,29-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 918.00 g/mol, XLogP of -6.86, 27 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 25215951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).