(2R)-5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethylamino]ethoxycarbonylamino]pentanoic acid

C18H30N10O4 — CID 10742187

IUPAC(2R)-5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethylamino]ethoxycarbonylamino]pentanoic acid
SMILESCN(C)c1ncnc2c1ncn2CCNCCOC(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C18H30N10O4/c1-27(2)14-13-15(24-10-23-14)28(11-25-13)8-6-21-7-9-32-18(31)26-12(16(29)30)4-3-5-22-17(19)20/h10-12,21H,3-9H2,1-2H3,(H,26,31)(H,29,30)(H4,19,20,22)/t12-/m1/s1
InChIKeyUFQRDQRNYPCSNF-GFCCVEGCSA-N
MW450.50 g/mol
LogP-1.29
Rot. Bonds13

About (2R)-5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethylamino]ethoxycarbonylamino]pentanoic acid

(2R)-5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethylamino]ethoxycarbonylamino]pentanoic acid (PubChem CID 10742187) has the molecular formula C18H30N10O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethylamino]ethoxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethylamino]ethoxycarbonylamino]pentanoic acid
PubChem CID10742187
Molecular FormulaC18H30N10O4
Molecular Weight450.50 g/mol
Exact Mass450.25
IUPAC Name(2R)-5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethylamino]ethoxycarbonylamino]pentanoic acid
SMILESCN(C)c1ncnc2c1ncn2CCNCCOC(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C18H30N10O4/c1-27(2)14-13-15(24-10-23-14)28(11-25-13)8-6-21-7-9-32-18(31)26-12(16(29)30)4-3-5-22-17(19)20/h10-12,21H,3-9H2,1-2H3,(H,26,31)(H,29,30)(H4,19,20,22)/t12-/m1/s1
InChIKeyUFQRDQRNYPCSNF-GFCCVEGCSA-N
XLogP-1.29
TPSA198.90 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 5-1.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethoxy]ethoxycarbonylamino]pentanoic acid
CID 54559083
2-[5-[8-bromo-6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 54147771
(2R)-5-(diaminomethylideneamino)-2-[5-(6-methoxypurin-9-yl)pentoxycarbonylamino]pentanoic acid
CID 67592658
(2S)-2-[5-(6-chloropurin-9-yl)pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 10694424
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
(2R)-5-(diaminomethylideneamino)-2-[5-(6-sulfanylidene-3H-purin-9-yl)pentoxycarbonylamino]pentanoic acid
CID 10526992
(2S)-3-[6-[3-(diaminomethylideneamino)propylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11798027
(2S)-5-(diaminomethylideneamino)-2-(2-ethoxyethoxycarbonylamino)pentanoic acid
CID 54043745
(2S)-5-(diaminomethylideneamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
CID 10620869
3-[6-(dimethylamino)purin-9-yl]-2-hydroxypropanoic acid
CID 11230471
(2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid
CID 146472259

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethylamino]ethoxycarbonylamino]pentanoic acid?
The IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethylamino]ethoxycarbonylamino]pentanoic acid (CID 10742187) is (2R)-5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethylamino]ethoxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethylamino]ethoxycarbonylamino]pentanoic acid?
The canonical SMILES for (2R)-5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethylamino]ethoxycarbonylamino]pentanoic acid is CN(C)c1ncnc2c1ncn2CCNCCOC(=O)N[C@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2R)-5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethylamino]ethoxycarbonylamino]pentanoic acid?
The InChIKey is UFQRDQRNYPCSNF-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H30N10O4/c1-27(2)14-13-15(24-10-23-14)28(11-25-13)8-6-21-7-9-32-18(31)26-12(16(29)30)4-3-5-22-17(19)20/h10-12,21H,3-9H2,1-2H3,(H,26,31)(H,29,30)(H4,19,20,22)/t12-/m1/s1.
What are the key properties of (2R)-5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethylamino]ethoxycarbonylamino]pentanoic acid?
(2R)-5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethylamino]ethoxycarbonylamino]pentanoic acid has a molecular weight of 450.50 g/mol, XLogP of -1.29, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethylamino]ethoxycarbonylamino]pentanoic acid is sourced from PubChem (CID 10742187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).