(2R)-5-(diaminomethylideneamino)-2-[5-(6-sulfanylidene-3H-purin-9-yl)pentoxycarbonylamino]pentanoic acid

C17H26N8O4S — CID 10526992

IUPAC(2R)-5-(diaminomethylideneamino)-2-[5-(6-sulfanylidene-3H-purin-9-yl)pentoxycarbonylamino]pentanoic acid
SMILESNC(N)=NCCC[C@@H](NC(=O)OCCCCCn1cnc2c(=S)nc[nH]c21)C(=O)O
InChIInChI=1S/C17H26N8O4S/c18-16(19)20-6-4-5-11(15(26)27)24-17(28)29-8-3-1-2-7-25-10-23-12-13(25)21-9-22-14(12)30/h9-11H,1-8H2,(H,24,28)(H,26,27)(H4,18,19,20)(H,21,22,30)/t11-/m1/s1
InChIKeyOILGALUUGYJGNR-LLVKDONJSA-N
MW438.51 g/mol
LogP0.89
Rot. Bonds12

About (2R)-5-(diaminomethylideneamino)-2-[5-(6-sulfanylidene-3H-purin-9-yl)pentoxycarbonylamino]pentanoic acid

(2R)-5-(diaminomethylideneamino)-2-[5-(6-sulfanylidene-3H-purin-9-yl)pentoxycarbonylamino]pentanoic acid (PubChem CID 10526992) has the molecular formula C17H26N8O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-2-[5-(6-sulfanylidene-3H-purin-9-yl)pentoxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-5-(diaminomethylideneamino)-2-[5-(6-sulfanylidene-3H-purin-9-yl)pentoxycarbonylamino]pentanoic acid
PubChem CID10526992
Molecular FormulaC17H26N8O4S
Molecular Weight438.51 g/mol
Exact Mass438.18
IUPAC Name(2R)-5-(diaminomethylideneamino)-2-[5-(6-sulfanylidene-3H-purin-9-yl)pentoxycarbonylamino]pentanoic acid
SMILESNC(N)=NCCC[C@@H](NC(=O)OCCCCCn1cnc2c(=S)nc[nH]c21)C(=O)O
InChIInChI=1S/C17H26N8O4S/c18-16(19)20-6-4-5-11(15(26)27)24-17(28)29-8-3-1-2-7-25-10-23-12-13(25)21-9-22-14(12)30/h9-11H,1-8H2,(H,24,28)(H,26,27)(H4,18,19,20)(H,21,22,30)/t11-/m1/s1
InChIKeyOILGALUUGYJGNR-LLVKDONJSA-N
XLogP0.89
TPSA186.53 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 50.89
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[5-(6-chloropurin-9-yl)pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 10694424
(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
(2S)-5-(diaminomethylideneamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
CID 10620869
4-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]butanoic acid
CID 10363471
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
2-[5-[8-bromo-6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 54147771
(2S)-5-(diaminomethylideneamino)-2-(2-ethoxyethoxycarbonylamino)pentanoic acid
CID 54043745
(2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid
CID 146472259
dodecyl (2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoate
CID 100949269

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[5-(6-sulfanylidene-3H-purin-9-yl)pentoxycarbonylamino]pentanoic acid?
The IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[5-(6-sulfanylidene-3H-purin-9-yl)pentoxycarbonylamino]pentanoic acid (CID 10526992) is (2R)-5-(diaminomethylideneamino)-2-[5-(6-sulfanylidene-3H-purin-9-yl)pentoxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-2-[5-(6-sulfanylidene-3H-purin-9-yl)pentoxycarbonylamino]pentanoic acid?
The canonical SMILES for (2R)-5-(diaminomethylideneamino)-2-[5-(6-sulfanylidene-3H-purin-9-yl)pentoxycarbonylamino]pentanoic acid is NC(N)=NCCC[C@@H](NC(=O)OCCCCCn1cnc2c(=S)nc[nH]c21)C(=O)O.
What is the InChIKey of (2R)-5-(diaminomethylideneamino)-2-[5-(6-sulfanylidene-3H-purin-9-yl)pentoxycarbonylamino]pentanoic acid?
The InChIKey is OILGALUUGYJGNR-LLVKDONJSA-N. The full InChI is InChI=1S/C17H26N8O4S/c18-16(19)20-6-4-5-11(15(26)27)24-17(28)29-8-3-1-2-7-25-10-23-12-13(25)21-9-22-14(12)30/h9-11H,1-8H2,(H,24,28)(H,26,27)(H4,18,19,20)(H,21,22,30)/t11-/m1/s1.
What are the key properties of (2R)-5-(diaminomethylideneamino)-2-[5-(6-sulfanylidene-3H-purin-9-yl)pentoxycarbonylamino]pentanoic acid?
(2R)-5-(diaminomethylideneamino)-2-[5-(6-sulfanylidene-3H-purin-9-yl)pentoxycarbonylamino]pentanoic acid has a molecular weight of 438.51 g/mol, XLogP of 0.89, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(diaminomethylideneamino)-2-[5-(6-sulfanylidene-3H-purin-9-yl)pentoxycarbonylamino]pentanoic acid is sourced from PubChem (CID 10526992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).