(2S)-2-[5-(6-chloropurin-9-yl)pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid

C17H25ClN8O4 — CID 10694424

IUPAC(2S)-2-[5-(6-chloropurin-9-yl)pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)OCCCCCn1cnc2c(Cl)ncnc21)C(=O)O
InChIInChI=1S/C17H25ClN8O4/c18-13-12-14(23-9-22-13)26(10-24-12)7-2-1-3-8-30-17(29)25-11(15(27)28)5-4-6-21-16(19)20/h9-11H,1-8H2,(H,25,29)(H,27,28)(H4,19,20,21)/t11-/m0/s1
InChIKeyPBNSWMVXGZXYPI-NSHDSACASA-N
MW440.89 g/mol
LogP0.88
Rot. Bonds12

About (2S)-2-[5-(6-chloropurin-9-yl)pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[5-(6-chloropurin-9-yl)pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 10694424) has the molecular formula C17H25ClN8O4 and a molecular weight of 440.89 g/mol. Its IUPAC name is (2S)-2-[5-(6-chloropurin-9-yl)pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[5-(6-chloropurin-9-yl)pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID10694424
Molecular FormulaC17H25ClN8O4
Molecular Weight440.89 g/mol
Exact Mass440.17
IUPAC Name(2S)-2-[5-(6-chloropurin-9-yl)pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)OCCCCCn1cnc2c(Cl)ncnc21)C(=O)O
InChIInChI=1S/C17H25ClN8O4/c18-13-12-14(23-9-22-13)26(10-24-12)7-2-1-3-8-30-17(29)25-11(15(27)28)5-4-6-21-16(19)20/h9-11H,1-8H2,(H,25,29)(H,27,28)(H4,19,20,21)/t11-/m0/s1
InChIKeyPBNSWMVXGZXYPI-NSHDSACASA-N
XLogP0.88
TPSA183.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 50.88
H-Bond Donors ≤ 54
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

(2R)-5-(diaminomethylideneamino)-2-[5-(6-methoxypurin-9-yl)pentoxycarbonylamino]pentanoic acid
CID 67592658
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 (2S)-2-[5-(6-chloropurin-9-yl)pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[5-(6-chloropurin-9-yl)pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid (CID 10694424) is (2S)-2-[5-(6-chloropurin-9-yl)pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[5-(6-chloropurin-9-yl)pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[5-(6-chloropurin-9-yl)pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)OCCCCCn1cnc2c(Cl)ncnc21)C(=O)O.
What is the InChIKey of (2S)-2-[5-(6-chloropurin-9-yl)pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is PBNSWMVXGZXYPI-NSHDSACASA-N. The full InChI is InChI=1S/C17H25ClN8O4/c18-13-12-14(23-9-22-13)26(10-24-12)7-2-1-3-8-30-17(29)25-11(15(27)28)5-4-6-21-16(19)20/h9-11H,1-8H2,(H,25,29)(H,27,28)(H4,19,20,21)/t11-/m0/s1.
What are the key properties of (2S)-2-[5-(6-chloropurin-9-yl)pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[5-(6-chloropurin-9-yl)pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 440.89 g/mol, XLogP of 0.88, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(6-chloropurin-9-yl)pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 10694424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).