N-[(2S)-6-(diaminomethylideneamino)-2-(methylamino)hexyl]-N-(2-oxopropyl)-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetamide

C17H29N7O3S — CID 167121698

IUPACN-[(2S)-6-(diaminomethylideneamino)-2-(methylamino)hexyl]-N-(2-oxopropyl)-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetamide
SMILESCN[C@@H](CCCCN=C(N)N)CN(CC(C)=O)C(=O)Cn1ccc(=O)[nH]c1=S
InChIInChI=1S/C17H29N7O3S/c1-12(25)9-24(10-13(20-2)5-3-4-7-21-16(18)19)15(27)11-23-8-6-14(26)22-17(23)28/h6,8,13,20H,3-5,7,9-11H2,1-2H3,(H4,18,19,21)(H,22,26,28)/t13-/m0/s1
InChIKeyVFRYREGGBCYXOR-ZDUSSCGKSA-N
MW411.53 g/mol
LogP-0.64
Rot. Bonds12

About N-[(2S)-6-(diaminomethylideneamino)-2-(methylamino)hexyl]-N-(2-oxopropyl)-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetamide

N-[(2S)-6-(diaminomethylideneamino)-2-(methylamino)hexyl]-N-(2-oxopropyl)-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetamide (PubChem CID 167121698) has the molecular formula C17H29N7O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[(2S)-6-(diaminomethylideneamino)-2-(methylamino)hexyl]-N-(2-oxopropyl)-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2S)-6-(diaminomethylideneamino)-2-(methylamino)hexyl]-N-(2-oxopropyl)-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetamide
PubChem CID167121698
Molecular FormulaC17H29N7O3S
Molecular Weight411.53 g/mol
Exact Mass411.21
IUPAC NameN-[(2S)-6-(diaminomethylideneamino)-2-(methylamino)hexyl]-N-(2-oxopropyl)-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetamide
SMILESCN[C@@H](CCCCN=C(N)N)CN(CC(C)=O)C(=O)Cn1ccc(=O)[nH]c1=S
InChIInChI=1S/C17H29N7O3S/c1-12(25)9-24(10-13(20-2)5-3-4-7-21-16(18)19)15(27)11-23-8-6-14(26)22-17(23)28/h6,8,13,20H,3-5,7,9-11H2,1-2H3,(H4,18,19,21)(H,22,26,28)/t13-/m0/s1
InChIKeyVFRYREGGBCYXOR-ZDUSSCGKSA-N
XLogP-0.64
TPSA151.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-(diaminomethylideneamino)-2-(methylamino)hexyl]-N-(2-oxopropyl)-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetamide?
The IUPAC name of N-[(2S)-6-(diaminomethylideneamino)-2-(methylamino)hexyl]-N-(2-oxopropyl)-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetamide (CID 167121698) is N-[(2S)-6-(diaminomethylideneamino)-2-(methylamino)hexyl]-N-(2-oxopropyl)-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetamide.
What is the SMILES notation for N-[(2S)-6-(diaminomethylideneamino)-2-(methylamino)hexyl]-N-(2-oxopropyl)-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetamide?
The canonical SMILES for N-[(2S)-6-(diaminomethylideneamino)-2-(methylamino)hexyl]-N-(2-oxopropyl)-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetamide is CN[C@@H](CCCCN=C(N)N)CN(CC(C)=O)C(=O)Cn1ccc(=O)[nH]c1=S.
What is the InChIKey of N-[(2S)-6-(diaminomethylideneamino)-2-(methylamino)hexyl]-N-(2-oxopropyl)-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetamide?
The InChIKey is VFRYREGGBCYXOR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H29N7O3S/c1-12(25)9-24(10-13(20-2)5-3-4-7-21-16(18)19)15(27)11-23-8-6-14(26)22-17(23)28/h6,8,13,20H,3-5,7,9-11H2,1-2H3,(H4,18,19,21)(H,22,26,28)/t13-/m0/s1.
What are the key properties of N-[(2S)-6-(diaminomethylideneamino)-2-(methylamino)hexyl]-N-(2-oxopropyl)-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetamide?
N-[(2S)-6-(diaminomethylideneamino)-2-(methylamino)hexyl]-N-(2-oxopropyl)-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetamide has a molecular weight of 411.53 g/mol, XLogP of -0.64, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-(diaminomethylideneamino)-2-(methylamino)hexyl]-N-(2-oxopropyl)-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetamide is sourced from PubChem (CID 167121698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).