(2S)-5-(diaminomethylideneamino)-2-[4-(2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid

C15H24N6O6 — CID 10339971

IUPAC(2S)-5-(diaminomethylideneamino)-2-[4-(2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)OCCCCn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C15H24N6O6/c16-13(17)18-6-3-4-10(12(23)24)19-15(26)27-9-2-1-7-21-8-5-11(22)20-14(21)25/h5,8,10H,1-4,6-7,9H2,(H,19,26)(H,23,24)(H4,16,17,18)(H,20,22,25)/t10-/m0/s1
InChIKeyURNFBTWQHIJSSI-JTQLQIEISA-N
MW384.39 g/mol
LogP-1.45
Rot. Bonds11

About (2S)-5-(diaminomethylideneamino)-2-[4-(2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[4-(2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid (PubChem CID 10339971) has the molecular formula C15H24N6O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[4-(2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[4-(2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
PubChem CID10339971
Molecular FormulaC15H24N6O6
Molecular Weight384.39 g/mol
Exact Mass384.18
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[4-(2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)OCCCCn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C15H24N6O6/c16-13(17)18-6-3-4-10(12(23)24)19-15(26)27-9-2-1-7-21-8-5-11(22)20-14(21)25/h5,8,10H,1-4,6-7,9H2,(H,19,26)(H,23,24)(H4,16,17,18)(H,20,22,25)/t10-/m0/s1
InChIKeyURNFBTWQHIJSSI-JTQLQIEISA-N
XLogP-1.45
TPSA194.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 5-1.45
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'}

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Related Compounds

(2s)-2-[5-(2,4-Dioxopyrimidin-1-yl)pentoxycarbonylamino]-4-guanidino-butanoic acid
CID 389367
5-Guanidino-2-[4-(4-imino-2-oxo-pyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
CID 391680
5-Guanidino-2-[5-(4-imino-2-oxo-pyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid
CID 391681
5-(Diaminomethylideneamino)-2-[2-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid
CID 391683
5-Guanidino-2-[4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
CID 391684
5-Guanidino-2-[5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid
CID 391685
5-Guanidino-2-[6-(5-methyl-2,4-dioxo-pyrimidin-1-yl)hexoxycarbonylamino]pentanoic acid
CID 391686
2-[4-(2,4-Dioxopyrimidin-1-yl)butoxycarbonylamino]-5-ureido-pentanoic acid
CID 391687
2-[5-(2,4-Dioxopyrimidin-1-yl)pentoxycarbonylamino]-5-ureido-pentanoic acid
CID 391688
2-[6-(2,4-Dioxopyrimidin-1-yl)hexoxycarbonylamino]-5-ureido-pentanoic acid
CID 391689
2-[4-(5-Methyl-2,4-dioxo-pyrimidin-1-yl)butoxycarbonylamino]-5-ureido-pentanoic acid
CID 391691
2-[5-(5-Methyl-2,4-dioxo-pyrimidin-1-yl)pentoxycarbonylamino]-5-ureido-pentanoic acid
CID 391692

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[4-(2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[4-(2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid (CID 10339971) is (2S)-5-(diaminomethylideneamino)-2-[4-(2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[4-(2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[4-(2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid is NC(N)=NCCC[C@H](NC(=O)OCCCCn1ccc(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[4-(2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid?
The InChIKey is URNFBTWQHIJSSI-JTQLQIEISA-N. The full InChI is InChI=1S/C15H24N6O6/c16-13(17)18-6-3-4-10(12(23)24)19-15(26)27-9-2-1-7-21-8-5-11(22)20-14(21)25/h5,8,10H,1-4,6-7,9H2,(H,19,26)(H,23,24)(H4,16,17,18)(H,20,22,25)/t10-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[4-(2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[4-(2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid has a molecular weight of 384.39 g/mol, XLogP of -1.45, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[4-(2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid is sourced from PubChem (CID 10339971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).