4-amino-2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid

C14H23N7O8 — CID 22653017

IUPAC4-amino-2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(N)C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C14H23N7O8/c15-5(1-8(16)22)12(26)21-6(2-9(17)23)13(27)19-4-11(25)20-7(14(28)29)3-10(18)24/h5-7H,1-4,15H2,(H2,16,22)(H2,17,23)(H2,18,24)(H,19,27)(H,20,25)(H,21,26)(H,28,29)
InChIKeyVAPSCSVSSXZCNC-UHFFFAOYSA-N
MW417.38 g/mol
LogP-5.89
Rot. Bonds13

About 4-amino-2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 22653017) has the molecular formula C14H23N7O8 and a molecular weight of 417.38 g/mol. Its IUPAC name is 4-amino-2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
PubChem CID22653017
Molecular FormulaC14H23N7O8
Molecular Weight417.38 g/mol
Exact Mass417.16
IUPAC Name4-amino-2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(N)C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C14H23N7O8/c15-5(1-8(16)22)12(26)21-6(2-9(17)23)13(27)19-4-11(25)20-7(14(28)29)3-10(18)24/h5-7H,1-4,15H2,(H2,16,22)(H2,17,23)(H2,18,24)(H,19,27)(H,20,25)(H,21,26)(H,28,29)
InChIKeyVAPSCSVSSXZCNC-UHFFFAOYSA-N
XLogP-5.89
TPSA279.89 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.38
LogP ≤ 5-5.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 4-amino-2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 87250169
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]butanedioic acid
CID 22653818
3-amino-4-[[4-amino-1-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18247447
4-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653419
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 22654928
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]propanoic acid
CID 22653015
2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]butanedioic acid
CID 22654616
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 22654917
4-amino-5-[[1-[[2-[(3-amino-1-carboxy-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18264189
2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetic acid
CID 18219014
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22653016
2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18255438

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid (CID 22653017) is 4-amino-2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid is NC(=O)CC(N)C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is VAPSCSVSSXZCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N7O8/c15-5(1-8(16)22)12(26)21-6(2-9(17)23)13(27)19-4-11(25)20-7(14(28)29)3-10(18)24/h5-7H,1-4,15H2,(H2,16,22)(H2,17,23)(H2,18,24)(H,19,27)(H,20,25)(H,21,26)(H,28,29).
What are the key properties of 4-amino-2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 417.38 g/mol, XLogP of -5.89, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22653017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).