5-[[2-[[2-[[2-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[3-carboxy-2-[(5-methyl-4-oxohexanoyl)amino]propanoyl]amino]-5-oxopentanoic acid

C40H70N18O14 — CID 138461723

IUPAC5-[[2-[[2-[[2-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[3-carboxy-2-[(5-methyl-4-oxohexanoyl)amino]propanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)C(=O)CCC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(N)=O
InChIInChI=1S/C40H70N18O14/c1-20(2)26(59)10-11-27(60)55-25(16-32(66)67)37(72)58-24(9-12-31(64)65)34(69)53-18-29(62)51-17-28(61)52-19-30(63)54-22(7-4-14-49-39(44)45)35(70)57-23(8-5-15-50-40(46)47)36(71)56-21(33(41)68)6-3-13-48-38(42)43/h20-25H,3-19H2,1-2H3,(H2,41,68)(H,51,62)(H,52,61)(H,53,69)(H,54,63)(H,55,60)(H,56,71)(H,57,70)(H,58,72)(H,64,65)(H,66,67)(H4,42,43,48)(H4,44,45,49)(H4,46,47,50)
InChIKeyDWSVOTVHHFRFDL-UHFFFAOYSA-N
MW1027.11 g/mol
LogP-8.25
Rot. Bonds37

About 5-[[2-[[2-[[2-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[3-carboxy-2-[(5-methyl-4-oxohexanoyl)amino]propanoyl]amino]-5-oxopentanoic acid

5-[[2-[[2-[[2-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[3-carboxy-2-[(5-methyl-4-oxohexanoyl)amino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 138461723) has the molecular formula C40H70N18O14 and a molecular weight of 1027.11 g/mol. Its IUPAC name is 5-[[2-[[2-[[2-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[3-carboxy-2-[(5-methyl-4-oxohexanoyl)amino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[2-[[2-[[2-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[3-carboxy-2-[(5-methyl-4-oxohexanoyl)amino]propanoyl]amino]-5-oxopentanoic acid
PubChem CID138461723
Molecular FormulaC40H70N18O14
Molecular Weight1027.11 g/mol
Exact Mass1026.53
IUPAC Name5-[[2-[[2-[[2-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[3-carboxy-2-[(5-methyl-4-oxohexanoyl)amino]propanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)C(=O)CCC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(N)=O
InChIInChI=1S/C40H70N18O14/c1-20(2)26(59)10-11-27(60)55-25(16-32(66)67)37(72)58-24(9-12-31(64)65)34(69)53-18-29(62)51-17-28(61)52-19-30(63)54-22(7-4-14-49-39(44)45)35(70)57-23(8-5-15-50-40(46)47)36(71)56-21(33(41)68)6-3-13-48-38(42)43/h20-25H,3-19H2,1-2H3,(H2,41,68)(H,51,62)(H,52,61)(H,53,69)(H,54,63)(H,55,60)(H,56,71)(H,57,70)(H,58,72)(H,64,65)(H,66,67)(H4,42,43,48)(H4,44,45,49)(H4,46,47,50)
InChIKeyDWSVOTVHHFRFDL-UHFFFAOYSA-N
XLogP-8.25
TPSA560.76 Ų
H-Bond Donors17
H-Bond Acceptors15
Rotatable Bonds37
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.11
LogP ≤ 5-8.25
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 5-[[2-[[2-[[2-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[3-carboxy-2-[(5-methyl-4-oxohexanoyl)amino]propanoyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid
CID 90824975
(4S)-4-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-4-amino-2-(methylamino)-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 130192829
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18487544
(3S)-3-[[2-[[(2S)-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 15951739
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
CID 10211936
4-[(2-aminoacetyl)amino]-5-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18486761
4-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 18233083
4-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 22705326
N'-[1-[[2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide
CID 91366196
(2S)-2-acetamido-N-[2-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide
CID 101486041
(3S)-4-amino-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 102211811
N-[2-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]tetradecanamide
CID 11467492

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[2-[[2-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[3-carboxy-2-[(5-methyl-4-oxohexanoyl)amino]propanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[2-[[2-[[2-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[3-carboxy-2-[(5-methyl-4-oxohexanoyl)amino]propanoyl]amino]-5-oxopentanoic acid (CID 138461723) is 5-[[2-[[2-[[2-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[3-carboxy-2-[(5-methyl-4-oxohexanoyl)amino]propanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[2-[[2-[[2-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[3-carboxy-2-[(5-methyl-4-oxohexanoyl)amino]propanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[2-[[2-[[2-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[3-carboxy-2-[(5-methyl-4-oxohexanoyl)amino]propanoyl]amino]-5-oxopentanoic acid is CC(C)C(=O)CCC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(N)=O.
What is the InChIKey of 5-[[2-[[2-[[2-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[3-carboxy-2-[(5-methyl-4-oxohexanoyl)amino]propanoyl]amino]-5-oxopentanoic acid?
The InChIKey is DWSVOTVHHFRFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H70N18O14/c1-20(2)26(59)10-11-27(60)55-25(16-32(66)67)37(72)58-24(9-12-31(64)65)34(69)53-18-29(62)51-17-28(61)52-19-30(63)54-22(7-4-14-49-39(44)45)35(70)57-23(8-5-15-50-40(46)47)36(71)56-21(33(41)68)6-3-13-48-38(42)43/h20-25H,3-19H2,1-2H3,(H2,41,68)(H,51,62)(H,52,61)(H,53,69)(H,54,63)(H,55,60)(H,56,71)(H,57,70)(H,58,72)(H,64,65)(H,66,67)(H4,42,43,48)(H4,44,45,49)(H4,46,47,50).
What are the key properties of 5-[[2-[[2-[[2-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[3-carboxy-2-[(5-methyl-4-oxohexanoyl)amino]propanoyl]amino]-5-oxopentanoic acid?
5-[[2-[[2-[[2-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[3-carboxy-2-[(5-methyl-4-oxohexanoyl)amino]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1027.11 g/mol, XLogP of -8.25, 37 rotatable bonds, 17 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[2-[[2-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[3-carboxy-2-[(5-methyl-4-oxohexanoyl)amino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 138461723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).