dibenzyl 2-[[2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]amino]butanedioate

C26H34N6O6 — CID 175015537

IUPACdibenzyl 2-[[2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]amino]butanedioate
SMILESNC(N)=NCCCC(N)C(=O)C(N)C(=O)NC(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H34N6O6/c27-19(12-7-13-31-26(29)30)23(34)22(28)24(35)32-20(25(36)38-16-18-10-5-2-6-11-18)14-21(33)37-15-17-8-3-1-4-9-17/h1-6,8-11,19-20,22H,7,12-16,27-28H2,(H,32,35)(H4,29,30,31)
InChIKeyZEPDDYLINYBLSH-UHFFFAOYSA-N
MW526.59 g/mol
LogP-0.37
Rot. Bonds15

About dibenzyl 2-[[2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]amino]butanedioate

dibenzyl 2-[[2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]amino]butanedioate (PubChem CID 175015537) has the molecular formula C26H34N6O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is dibenzyl 2-[[2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]amino]butanedioate.

Molecular Properties

Compound Namedibenzyl 2-[[2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]amino]butanedioate
PubChem CID175015537
Molecular FormulaC26H34N6O6
Molecular Weight526.59 g/mol
Exact Mass526.25
IUPAC Namedibenzyl 2-[[2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]amino]butanedioate
SMILESNC(N)=NCCCC(N)C(=O)C(N)C(=O)NC(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H34N6O6/c27-19(12-7-13-31-26(29)30)23(34)22(28)24(35)32-20(25(36)38-16-18-10-5-2-6-11-18)14-21(33)37-15-17-8-3-1-4-9-17/h1-6,8-11,19-20,22H,7,12-16,27-28H2,(H,32,35)(H4,29,30,31)
InChIKeyZEPDDYLINYBLSH-UHFFFAOYSA-N
XLogP-0.37
TPSA215.21 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 5-0.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-hydroxypentanoyl]amino]-3-phenylpropanoate
CID 10573727
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10205893
benzyl (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 10876497
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18245739
2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017549
(2S)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 175717157
4-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
CID 18245701
2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 18244924
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18307711
benzyl N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 25082488
(2S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 6427031
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18245761

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[[2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]amino]butanedioate?
The IUPAC name of dibenzyl 2-[[2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]amino]butanedioate (CID 175015537) is dibenzyl 2-[[2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]amino]butanedioate.
What is the SMILES notation for dibenzyl 2-[[2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]amino]butanedioate?
The canonical SMILES for dibenzyl 2-[[2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]amino]butanedioate is NC(N)=NCCCC(N)C(=O)C(N)C(=O)NC(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[[2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]amino]butanedioate?
The InChIKey is ZEPDDYLINYBLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O6/c27-19(12-7-13-31-26(29)30)23(34)22(28)24(35)32-20(25(36)38-16-18-10-5-2-6-11-18)14-21(33)37-15-17-8-3-1-4-9-17/h1-6,8-11,19-20,22H,7,12-16,27-28H2,(H,32,35)(H4,29,30,31).
What are the key properties of dibenzyl 2-[[2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]amino]butanedioate?
dibenzyl 2-[[2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]amino]butanedioate has a molecular weight of 526.59 g/mol, XLogP of -0.37, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[[2,4-diamino-7-(diaminomethylideneamino)-3-oxoheptanoyl]amino]butanedioate is sourced from PubChem (CID 175015537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).