2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid

C29H50N8O9 — CID 175723917

IUPAC2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)CN)C(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)C(C)C
InChIInChI=1S/C29H50N8O9/c1-15(2)10-18(34-28(45)25(17(5)6)35-20(38)11-30)29(46)37-9-7-8-19(37)26(43)32-13-22(40)36-24(16(3)4)27(44)33-12-21(39)31-14-23(41)42/h15-19,24-25H,7-14,30H2,1-6H3,(H,31,39)(H,32,43)(H,33,44)(H,34,45)(H,35,38)(H,36,40)(H,41,42)/t18-,19-,24-,25-/m0/s1
InChIKeyDUPAXEKZNICROR-CWGXUGAXSA-N
MW654.77 g/mol
LogP-2.82
Rot. Bonds18

About 2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid

2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid (PubChem CID 175723917) has the molecular formula C29H50N8O9 and a molecular weight of 654.77 g/mol. Its IUPAC name is 2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid
PubChem CID175723917
Molecular FormulaC29H50N8O9
Molecular Weight654.77 g/mol
Exact Mass654.37
IUPAC Name2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)CN)C(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)C(C)C
InChIInChI=1S/C29H50N8O9/c1-15(2)10-18(34-28(45)25(17(5)6)35-20(38)11-30)29(46)37-9-7-8-19(37)26(43)32-13-22(40)36-24(16(3)4)27(44)33-12-21(39)31-14-23(41)42/h15-19,24-25H,7-14,30H2,1-6H3,(H,31,39)(H,32,43)(H,33,44)(H,34,45)(H,35,38)(H,36,40)(H,41,42)/t18-,19-,24-,25-/m0/s1
InChIKeyDUPAXEKZNICROR-CWGXUGAXSA-N
XLogP-2.82
TPSA258.23 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.77
LogP ≤ 5-2.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid with MolForge

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Related Compounds

2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 175723949
2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 175746831
2-[[(2S)-1-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 10416081
2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 71376876
2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 25151831
(3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 25151270
2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 25152833
2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid
CID 25151076
1-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 23320429
2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18306551
2-[[(2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 46908953
2-[[2-[[2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 19867878

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid (CID 175723917) is 2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CN)C(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid?
The InChIKey is DUPAXEKZNICROR-CWGXUGAXSA-N. The full InChI is InChI=1S/C29H50N8O9/c1-15(2)10-18(34-28(45)25(17(5)6)35-20(38)11-30)29(46)37-9-7-8-19(37)26(43)32-13-22(40)36-24(16(3)4)27(44)33-12-21(39)31-14-23(41)42/h15-19,24-25H,7-14,30H2,1-6H3,(H,31,39)(H,32,43)(H,33,44)(H,34,45)(H,35,38)(H,36,40)(H,41,42)/t18-,19-,24-,25-/m0/s1.
What are the key properties of 2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 654.77 g/mol, XLogP of -2.82, 18 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 175723917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).