5-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid

C39H67N11O14 — CID 18924506

IUPAC5-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(C)N)C(C)O)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C39H67N11O14/c1-8-18(4)29(36(60)47-25(16-51)34(58)46-24(15-28(42)54)32(56)44-22(39(63)64)11-12-27(41)53)48-37(61)30(21(7)52)49-33(57)23(14-17(2)3)45-31(55)20(6)43-35(59)26-10-9-13-50(26)38(62)19(5)40/h17-26,29-30,51-52H,8-16,40H2,1-7H3,(H2,41,53)(H2,42,54)(H,43,59)(H,44,56)(H,45,55)(H,46,58)(H,47,60)(H,48,61)(H,49,57)(H,63,64)
InChIKeyXAOZTPXQPRKTPZ-UHFFFAOYSA-N
MW914.03 g/mol
LogP-5.57
Rot. Bonds27

About 5-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid (PubChem CID 18924506) has the molecular formula C39H67N11O14 and a molecular weight of 914.03 g/mol. Its IUPAC name is 5-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
PubChem CID18924506
Molecular FormulaC39H67N11O14
Molecular Weight914.03 g/mol
Exact Mass913.49
IUPAC Name5-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(C)N)C(C)O)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C39H67N11O14/c1-8-18(4)29(36(60)47-25(16-51)34(58)46-24(15-28(42)54)32(56)44-22(39(63)64)11-12-27(41)53)48-37(61)30(21(7)52)49-33(57)23(14-17(2)3)45-31(55)20(6)43-35(59)26-10-9-13-50(26)38(62)19(5)40/h17-26,29-30,51-52H,8-16,40H2,1-7H3,(H2,41,53)(H2,42,54)(H,43,59)(H,44,56)(H,45,55)(H,46,58)(H,47,60)(H,48,61)(H,49,57)(H,63,64)
InChIKeyXAOZTPXQPRKTPZ-UHFFFAOYSA-N
XLogP-5.57
TPSA413.97 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.03
LogP ≤ 5-5.57
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Analyze 5-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoic acid
CID 175899995
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 16733952
(4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 10235409
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 71404559
(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanedioic acid
CID 132545829
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]butanedioic acid
CID 11182366
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 11989730
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 46244539
(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 11787989
(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 175731888
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18482544
(4S)-4-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid
CID 162671745

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid (CID 18924506) is 5-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid is CCC(C)C(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(C)N)C(C)O)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?
The InChIKey is XAOZTPXQPRKTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H67N11O14/c1-8-18(4)29(36(60)47-25(16-51)34(58)46-24(15-28(42)54)32(56)44-22(39(63)64)11-12-27(41)53)48-37(61)30(21(7)52)49-33(57)23(14-17(2)3)45-31(55)20(6)43-35(59)26-10-9-13-50(26)38(62)19(5)40/h17-26,29-30,51-52H,8-16,40H2,1-7H3,(H2,41,53)(H2,42,54)(H,43,59)(H,44,56)(H,45,55)(H,46,58)(H,47,60)(H,48,61)(H,49,57)(H,63,64).
What are the key properties of 5-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 914.03 g/mol, XLogP of -5.57, 27 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18924506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).