4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

C22H33N7O8 — CID 18242665

IUPAC4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILESNC(N)=NCCCC(N)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C22H33N7O8/c23-14(2-1-9-26-22(24)25)19(34)29-15(7-8-18(32)33)20(35)27-11-17(31)28-16(21(36)37)10-12-3-5-13(30)6-4-12/h3-6,14-16,30H,1-2,7-11,23H2,(H,27,35)(H,28,31)(H,29,34)(H,32,33)(H,36,37)(H4,24,25,26)
InChIKeyNFOTWYDPOQDONJ-UHFFFAOYSA-N
MW523.55 g/mol
LogP-2.65
Rot. Bonds16

About 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 18242665) has the molecular formula C22H33N7O8 and a molecular weight of 523.55 g/mol. Its IUPAC name is 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
PubChem CID18242665
Molecular FormulaC22H33N7O8
Molecular Weight523.55 g/mol
Exact Mass523.24
IUPAC Name4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILESNC(N)=NCCCC(N)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C22H33N7O8/c23-14(2-1-9-26-22(24)25)19(34)29-15(7-8-18(32)33)20(35)27-11-17(31)28-16(21(36)37)10-12-3-5-13(30)6-4-12/h3-6,14-16,30H,1-2,7-11,23H2,(H,27,35)(H,28,31)(H,29,34)(H,32,33)(H,36,37)(H4,24,25,26)
InChIKeyNFOTWYDPOQDONJ-UHFFFAOYSA-N
XLogP-2.65
TPSA272.55 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.55
LogP ≤ 5-2.65
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid
CID 22651430
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18241073
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18243341
(4S)-4-amino-5-[[2-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 175778899
(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175691585
4-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 18241427
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 175970964
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 19950550
2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017549
2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 19952539
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18243612
4-[[5-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
CID 18241847

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 18242665) is 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is NC(N)=NCCCC(N)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The InChIKey is NFOTWYDPOQDONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O8/c23-14(2-1-9-26-22(24)25)19(34)29-15(7-8-18(32)33)20(35)27-11-17(31)28-16(21(36)37)10-12-3-5-13(30)6-4-12/h3-6,14-16,30H,1-2,7-11,23H2,(H,27,35)(H,28,31)(H,29,34)(H,32,33)(H,36,37)(H4,24,25,26).
What are the key properties of 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 523.55 g/mol, XLogP of -2.65, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18242665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).