(2R)-5-(diaminomethylideneamino)-2-[5-(6-methoxypurin-9-yl)pentoxycarbonylamino]pentanoic acid

C18H28N8O5 — CID 67592658

IUPAC(2R)-5-(diaminomethylideneamino)-2-[5-(6-methoxypurin-9-yl)pentoxycarbonylamino]pentanoic acid
SMILESCOc1ncnc2c1ncn2CCCCCOC(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C18H28N8O5/c1-30-15-13-14(22-10-23-15)26(11-24-13)8-3-2-4-9-31-18(29)25-12(16(27)28)6-5-7-21-17(19)20/h10-12H,2-9H2,1H3,(H,25,29)(H,27,28)(H4,19,20,21)/t12-/m1/s1
InChIKeyBKDRPGMXCRDBCA-GFCCVEGCSA-N
MW436.47 g/mol
LogP0.24
Rot. Bonds13

About (2R)-5-(diaminomethylideneamino)-2-[5-(6-methoxypurin-9-yl)pentoxycarbonylamino]pentanoic acid

(2R)-5-(diaminomethylideneamino)-2-[5-(6-methoxypurin-9-yl)pentoxycarbonylamino]pentanoic acid (PubChem CID 67592658) has the molecular formula C18H28N8O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-2-[5-(6-methoxypurin-9-yl)pentoxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-5-(diaminomethylideneamino)-2-[5-(6-methoxypurin-9-yl)pentoxycarbonylamino]pentanoic acid
PubChem CID67592658
Molecular FormulaC18H28N8O5
Molecular Weight436.47 g/mol
Exact Mass436.22
IUPAC Name(2R)-5-(diaminomethylideneamino)-2-[5-(6-methoxypurin-9-yl)pentoxycarbonylamino]pentanoic acid
SMILESCOc1ncnc2c1ncn2CCCCCOC(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C18H28N8O5/c1-30-15-13-14(22-10-23-15)26(11-24-13)8-3-2-4-9-31-18(29)25-12(16(27)28)6-5-7-21-17(19)20/h10-12H,2-9H2,1H3,(H,25,29)(H,27,28)(H4,19,20,21)/t12-/m1/s1
InChIKeyBKDRPGMXCRDBCA-GFCCVEGCSA-N
XLogP0.24
TPSA192.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-(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
5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethoxy]ethoxycarbonylamino]pentanoic acid
CID 54559083
(2R)-5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethylamino]ethoxycarbonylamino]pentanoic acid
CID 10742187
(2R)-5-(diaminomethylideneamino)-2-[5-(6-sulfanylidene-3H-purin-9-yl)pentoxycarbonylamino]pentanoic acid
CID 10526992
2-[5-[8-bromo-6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 54147771
(2S)-5-(diaminomethylideneamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
CID 10620869
(2S)-3-[6-[3-(diaminomethylideneamino)propylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11798027
4-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]butanoic acid
CID 10363471
(2S)-5-(diaminomethylideneamino)-2-(2-ethoxyethoxycarbonylamino)pentanoic acid
CID 54043745
(2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid
CID 146472259

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[5-(6-methoxypurin-9-yl)pentoxycarbonylamino]pentanoic acid?
The IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[5-(6-methoxypurin-9-yl)pentoxycarbonylamino]pentanoic acid (CID 67592658) is (2R)-5-(diaminomethylideneamino)-2-[5-(6-methoxypurin-9-yl)pentoxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-2-[5-(6-methoxypurin-9-yl)pentoxycarbonylamino]pentanoic acid?
The canonical SMILES for (2R)-5-(diaminomethylideneamino)-2-[5-(6-methoxypurin-9-yl)pentoxycarbonylamino]pentanoic acid is COc1ncnc2c1ncn2CCCCCOC(=O)N[C@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2R)-5-(diaminomethylideneamino)-2-[5-(6-methoxypurin-9-yl)pentoxycarbonylamino]pentanoic acid?
The InChIKey is BKDRPGMXCRDBCA-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H28N8O5/c1-30-15-13-14(22-10-23-15)26(11-24-13)8-3-2-4-9-31-18(29)25-12(16(27)28)6-5-7-21-17(19)20/h10-12H,2-9H2,1H3,(H,25,29)(H,27,28)(H4,19,20,21)/t12-/m1/s1.
What are the key properties of (2R)-5-(diaminomethylideneamino)-2-[5-(6-methoxypurin-9-yl)pentoxycarbonylamino]pentanoic acid?
(2R)-5-(diaminomethylideneamino)-2-[5-(6-methoxypurin-9-yl)pentoxycarbonylamino]pentanoic acid has a molecular weight of 436.47 g/mol, XLogP of 0.24, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(diaminomethylideneamino)-2-[5-(6-methoxypurin-9-yl)pentoxycarbonylamino]pentanoic acid is sourced from PubChem (CID 67592658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).