2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid

C17H26N4O10 — CID 123933276

IUPAC2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
SMILESCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(N)=O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C17H26N4O10/c1-8(22)19-9(15(26)27)3-6-13(24)21-11(17(30)31)4-7-14(25)20-10(16(28)29)2-5-12(18)23/h9-11H,2-7H2,1H3,(H2,18,23)(H,19,22)(H,20,25)(H,21,24)(H,26,27)(H,28,29)(H,30,31)
InChIKeySBPDAYOUOGFHDW-UHFFFAOYSA-N
MW446.41 g/mol
LogP-2.46
Rot. Bonds15

About 2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid

2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 123933276) has the molecular formula C17H26N4O10 and a molecular weight of 446.41 g/mol. Its IUPAC name is 2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
PubChem CID123933276
Molecular FormulaC17H26N4O10
Molecular Weight446.41 g/mol
Exact Mass446.16
IUPAC Name2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
SMILESCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(N)=O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C17H26N4O10/c1-8(22)19-9(15(26)27)3-6-13(24)21-11(17(30)31)4-7-14(25)20-10(16(28)29)2-5-12(18)23/h9-11H,2-7H2,1H3,(H2,18,23)(H,19,22)(H,20,25)(H,21,24)(H,26,27)(H,28,29)(H,30,31)
InChIKeySBPDAYOUOGFHDW-UHFFFAOYSA-N
XLogP-2.46
TPSA242.29 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.41
LogP ≤ 5-2.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid with MolForge

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Related Compounds

2-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123280236
(2R)-5-amino-2-(4-aminopentanoylamino)-5-oxopentanoic acid
CID 114006011
2-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87414279
2-acetamido-5-amino-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
CID 23191188
(2S)-2-acetamido-5-amino-5-oxopentanoic acid;(2R)-2-acetamido-3-sulfanylpropanoic acid
CID 87864683
5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid
CID 22096663
2-[(2-acetamido-3-carboxypropanoyl)amino]-5-amino-5-oxopentanoic acid
CID 73073678
(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-amino-5-oxopentanoic acid
CID 11722500
(2S)-2-acetamido-5-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 25063243
(2S)-2-acetamido-5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 134482695
5-[[5-[[5-[[4-[[5-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-2-[[4-[[4-(butanoylamino)-5-methoxy-5-oxopentanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 177284901
(2S)-5-amino-2-[[2-(butan-2-ylamino)acetyl]amino]-5-oxopentanoic acid
CID 61162097

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid?
The IUPAC name of 2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid (CID 123933276) is 2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid.
What is the SMILES notation for 2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid?
The canonical SMILES for 2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid is CC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(N)=O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid?
The InChIKey is SBPDAYOUOGFHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O10/c1-8(22)19-9(15(26)27)3-6-13(24)21-11(17(30)31)4-7-14(25)20-10(16(28)29)2-5-12(18)23/h9-11H,2-7H2,1H3,(H2,18,23)(H,19,22)(H,20,25)(H,21,24)(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid?
2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid has a molecular weight of 446.41 g/mol, XLogP of -2.46, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 123933276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).