2-[[4-amino-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid

C20H34N6O7 — CID 18482404

IUPAC2-[[4-amino-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C20H34N6O7/c1-10(2)8-13(20(32)33)25-17(29)12(9-16(23)28)24-18(30)14-4-3-7-26(14)19(31)11(21)5-6-15(22)27/h10-14H,3-9,21H2,1-2H3,(H2,22,27)(H2,23,28)(H,24,30)(H,25,29)(H,32,33)
InChIKeyRTBWOELYQIAHHZ-UHFFFAOYSA-N
MW470.53 g/mol
LogP-2.45
Rot. Bonds13

About 2-[[4-amino-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid

2-[[4-amino-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid (PubChem CID 18482404) has the molecular formula C20H34N6O7 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-[[4-amino-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
PubChem CID18482404
Molecular FormulaC20H34N6O7
Molecular Weight470.53 g/mol
Exact Mass470.25
IUPAC Name2-[[4-amino-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C20H34N6O7/c1-10(2)8-13(20(32)33)25-17(29)12(9-16(23)28)24-18(30)14-4-3-7-26(14)19(31)11(21)5-6-15(22)27/h10-14H,3-9,21H2,1-2H3,(H2,22,27)(H2,23,28)(H,24,30)(H,25,29)(H,32,33)
InChIKeyRTBWOELYQIAHHZ-UHFFFAOYSA-N
XLogP-2.45
TPSA228.01 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 5-2.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[4-amino-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698378
4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18481037
4-amino-5-[2-[[4-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698224
2-[[1-[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18478255
4-amino-5-[[1-[2-[(3-amino-1-carboxy-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 22696874
4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698240
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanedioic acid
CID 175891901
(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
2-[[5-amino-2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 22698300
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18482544
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18482570
2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18252294

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[4-amino-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid (CID 18482404) is 2-[[4-amino-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)C(N)CCC(N)=O)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is RTBWOELYQIAHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O7/c1-10(2)8-13(20(32)33)25-17(29)12(9-16(23)28)24-18(30)14-4-3-7-26(14)19(31)11(21)5-6-15(22)27/h10-14H,3-9,21H2,1-2H3,(H2,22,27)(H2,23,28)(H,24,30)(H,25,29)(H,32,33).
What are the key properties of 2-[[4-amino-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
2-[[4-amino-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 470.53 g/mol, XLogP of -2.45, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18482404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).