4-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]butanoic acid

C16H26N6O6 — CID 10363471

IUPAC4-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]butanoic acid
SMILESNC(N)=NCCC(NC(=O)OCCCCCCn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C16H26N6O6/c17-14(18)19-7-5-11(13(24)25)20-16(27)28-10-4-2-1-3-8-22-9-6-12(23)21-15(22)26/h6,9,11H,1-5,7-8,10H2,(H,20,27)(H,24,25)(H4,17,18,19)(H,21,23,26)
InChIKeyPJPZTMQYOOSDQD-UHFFFAOYSA-N
MW398.42 g/mol
LogP-1.06
Rot. Bonds12

About 4-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]butanoic acid

4-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]butanoic acid (PubChem CID 10363471) has the molecular formula C16H26N6O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name4-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]butanoic acid
PubChem CID10363471
Molecular FormulaC16H26N6O6
Molecular Weight398.42 g/mol
Exact Mass398.19
IUPAC Name4-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]butanoic acid
SMILESNC(N)=NCCC(NC(=O)OCCCCCCn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C16H26N6O6/c17-14(18)19-7-5-11(13(24)25)20-16(27)28-10-4-2-1-3-8-22-9-6-12(23)21-15(22)26/h6,9,11H,1-5,7-8,10H2,(H,20,27)(H,24,25)(H4,17,18,19)(H,21,23,26)
InChIKeyPJPZTMQYOOSDQD-UHFFFAOYSA-N
XLogP-1.06
TPSA194.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 5-1.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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'}

Analyze 4-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]butanoic acid with MolForge

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Related Compounds

(2S)-5-(diaminomethylideneamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
CID 10620869
(2R)-5-(diaminomethylideneamino)-2-[5-(6-sulfanylidene-3H-purin-9-yl)pentoxycarbonylamino]pentanoic acid
CID 10526992
(2S)-2-[5-(6-chloropurin-9-yl)pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 10694424
8-(2,4-dioxopyrimidin-1-yl)octyl propanoate
CID 169034530
(2R)-5-(diaminomethylideneamino)-2-[5-(6-methoxypurin-9-yl)pentoxycarbonylamino]pentanoic acid
CID 67592658
(2S)-5-(carbamoylamino)-2-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid
CID 10716659
(2S)-5-(carbamoylamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
CID 10620933
6-(2,4-dioxopyrimidin-1-yl)hexyl 2-methylprop-2-enoate
CID 170124459
5-(diaminomethylideneamino)-2-[5-[6-(2-methylaziridin-1-yl)purin-9-yl]pentoxycarbonylamino]pentanoic acid
CID 85163227
(2S)-5-(diaminomethylideneamino)-2-[5-[6-(2-methylaziridin-1-yl)purin-9-yl]pentoxycarbonylamino]pentanoic acid
CID 10504212
(2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid
CID 146472259
(2S)-5-(diaminomethylideneamino)-2-(2-ethoxyethoxycarbonylamino)pentanoic acid
CID 54043745

Frequently Asked Questions

What is the IUPAC name of 4-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]butanoic acid?
The IUPAC name of 4-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]butanoic acid (CID 10363471) is 4-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]butanoic acid.
What is the SMILES notation for 4-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]butanoic acid?
The canonical SMILES for 4-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]butanoic acid is NC(N)=NCCC(NC(=O)OCCCCCCn1ccc(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of 4-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]butanoic acid?
The InChIKey is PJPZTMQYOOSDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O6/c17-14(18)19-7-5-11(13(24)25)20-16(27)28-10-4-2-1-3-8-22-9-6-12(23)21-15(22)26/h6,9,11H,1-5,7-8,10H2,(H,20,27)(H,24,25)(H4,17,18,19)(H,21,23,26).
What are the key properties of 4-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]butanoic acid?
4-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]butanoic acid has a molecular weight of 398.42 g/mol, XLogP of -1.06, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]butanoic acid is sourced from PubChem (CID 10363471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).