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

C15H24N6O7 — CID 11741693

IUPAC(2S)-5-(diaminomethylideneamino)-2-[2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)OCCOCCn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C15H24N6O7/c16-13(17)18-4-1-2-10(12(23)24)19-15(26)28-9-8-27-7-6-21-5-3-11(22)20-14(21)25/h3,5,10H,1-2,4,6-9H2,(H,19,26)(H,23,24)(H4,16,17,18)(H,20,22,25)/t10-/m0/s1
InChIKeyGHFABJLSJTZBFF-JTQLQIEISA-N
MW400.39 g/mol
LogP-2.21
Rot. Bonds12

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

(2S)-5-(diaminomethylideneamino)-2-[2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid (PubChem CID 11741693) has the molecular formula C15H24N6O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid
PubChem CID11741693
Molecular FormulaC15H24N6O7
Molecular Weight400.39 g/mol
Exact Mass400.17
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)OCCOCCn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C15H24N6O7/c16-13(17)18-4-1-2-10(12(23)24)19-15(26)28-9-8-27-7-6-21-5-3-11(22)20-14(21)25/h3,5,10H,1-2,4,6-9H2,(H,19,26)(H,23,24)(H4,16,17,18)(H,20,22,25)/t10-/m0/s1
InChIKeyGHFABJLSJTZBFF-JTQLQIEISA-N
XLogP-2.21
TPSA204.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 5-2.21
H-Bond Donors ≤ 55
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

(2s)-2-[5-(2,4-Dioxopyrimidin-1-yl)pentoxycarbonylamino]-4-guanidino-butanoic acid
CID 389367
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-[2-[2-(5-Methyl-2,4-dioxo-pyrimidin-1-yl)ethoxy]ethoxycarbonylamino]-5-ureido-pentanoic acid
CID 391690
(2S)-5-guanidino-2-[2-[2-(5-methyl-2,4-dioxo-pyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid
CID 6477570
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;1H-pyrimidine-2,4-dione
CID 158107411
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;1-methylpyrimidine-2,4-dione
CID 175370449

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid (CID 11741693) is (2S)-5-(diaminomethylideneamino)-2-[2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid is NC(N)=NCCC[C@H](NC(=O)OCCOCCn1ccc(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid?
The InChIKey is GHFABJLSJTZBFF-JTQLQIEISA-N. The full InChI is InChI=1S/C15H24N6O7/c16-13(17)18-4-1-2-10(12(23)24)19-15(26)28-9-8-27-7-6-21-5-3-11(22)20-14(21)25/h3,5,10H,1-2,4,6-9H2,(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-[2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid has a molecular weight of 400.39 g/mol, XLogP of -2.21, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]ethoxycarbonylamino]pentanoic acid is sourced from PubChem (CID 11741693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).