2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoic acid

C39H68N10O14 — CID 22226345

IUPAC2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(N)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NCC(=O)NC(CC(C)C)C(=O)O)C(C)O
InChIInChI=1S/C39H68N10O14/c1-18(2)13-23(40)34(57)48-26(14-19(3)4)37(60)49-32(22(8)50)38(61)43-17-29(52)45-24(9-11-28(41)51)36(59)47-25(10-12-31(54)55)35(58)44-21(7)33(56)42-16-30(53)46-27(39(62)63)15-20(5)6/h18-27,32,50H,9-17,40H2,1-8H3,(H2,41,51)(H,42,56)(H,43,61)(H,44,58)(H,45,52)(H,46,53)(H,47,59)(H,48,57)(H,49,60)(H,54,55)(H,62,63)
InChIKeyIQBJVWJROKRRJV-UHFFFAOYSA-N
MW901.03 g/mol
LogP-3.79
Rot. Bonds30

About 2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoic acid

2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 22226345) has the molecular formula C39H68N10O14 and a molecular weight of 901.03 g/mol. Its IUPAC name is 2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoic acid
PubChem CID22226345
Molecular FormulaC39H68N10O14
Molecular Weight901.03 g/mol
Exact Mass900.49
IUPAC Name2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(N)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NCC(=O)NC(CC(C)C)C(=O)O)C(C)O
InChIInChI=1S/C39H68N10O14/c1-18(2)13-23(40)34(57)48-26(14-19(3)4)37(60)49-32(22(8)50)38(61)43-17-29(52)45-24(9-11-28(41)51)36(59)47-25(10-12-31(54)55)35(58)44-21(7)33(56)42-16-30(53)46-27(39(62)63)15-20(5)6/h18-27,32,50H,9-17,40H2,1-8H3,(H2,41,51)(H,42,56)(H,43,61)(H,44,58)(H,45,52)(H,46,53)(H,47,59)(H,48,57)(H,49,60)(H,54,55)(H,62,63)
InChIKeyIQBJVWJROKRRJV-UHFFFAOYSA-N
XLogP-3.79
TPSA396.74 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.03
LogP ≤ 5-3.79
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Analyze 2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 134825272
(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 11628859
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid
CID 22704973
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 22704978
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 10153745
(4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 10235844
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]propanoyl]amino]pentanedioic acid
CID 175763486
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 22705429
(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)-5-[[2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 11286219
2-[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 22704845
4-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 22226349

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoic acid (CID 22226345) is 2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoic acid is CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NCC(=O)NC(CC(C)C)C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is IQBJVWJROKRRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H68N10O14/c1-18(2)13-23(40)34(57)48-26(14-19(3)4)37(60)49-32(22(8)50)38(61)43-17-29(52)45-24(9-11-28(41)51)36(59)47-25(10-12-31(54)55)35(58)44-21(7)33(56)42-16-30(53)46-27(39(62)63)15-20(5)6/h18-27,32,50H,9-17,40H2,1-8H3,(H2,41,51)(H,42,56)(H,43,61)(H,44,58)(H,45,52)(H,46,53)(H,47,59)(H,48,57)(H,49,60)(H,54,55)(H,62,63).
What are the key properties of 2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoic acid?
2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 901.03 g/mol, XLogP of -3.79, 30 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22226345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).