2-[(4S,7S)-4,7-diamino-9-methyl-5,6-dioxodecyl]guanidine

C12H25N5O2 — CID 57036526

IUPAC2-[(4S,7S)-4,7-diamino-9-methyl-5,6-dioxodecyl]guanidine
SMILESCC(C)C[C@H](N)C(=O)C(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C12H25N5O2/c1-7(2)6-9(14)11(19)10(18)8(13)4-3-5-17-12(15)16/h7-9H,3-6,13-14H2,1-2H3,(H4,15,16,17)/t8-,9-/m0/s1
InChIKeyNKCBTWUSHKSEBO-IUCAKERBSA-N
MW271.37 g/mol
LogP-1.12
Rot. Bonds9

About 2-[(4S,7S)-4,7-diamino-9-methyl-5,6-dioxodecyl]guanidine

2-[(4S,7S)-4,7-diamino-9-methyl-5,6-dioxodecyl]guanidine (PubChem CID 57036526) has the molecular formula C12H25N5O2 and a molecular weight of 271.37 g/mol. Its IUPAC name is 2-[(4S,7S)-4,7-diamino-9-methyl-5,6-dioxodecyl]guanidine.

Molecular Properties

Compound Name2-[(4S,7S)-4,7-diamino-9-methyl-5,6-dioxodecyl]guanidine
PubChem CID57036526
Molecular FormulaC12H25N5O2
Molecular Weight271.37 g/mol
Exact Mass271.20
IUPAC Name2-[(4S,7S)-4,7-diamino-9-methyl-5,6-dioxodecyl]guanidine
SMILESCC(C)C[C@H](N)C(=O)C(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C12H25N5O2/c1-7(2)6-9(14)11(19)10(18)8(13)4-3-5-17-12(15)16/h7-9H,3-6,13-14H2,1-2H3,(H4,15,16,17)/t8-,9-/m0/s1
InChIKeyNKCBTWUSHKSEBO-IUCAKERBSA-N
XLogP-1.12
TPSA150.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4S)-4-amino-5-oxo-6-[(3S)-1,1,3-triamino-6-(diaminomethylideneamino)-2-oxohexyl]hexadecyl]guanidine
CID 22875387
(4S,7S)-1,4,7-triamino-9-methyldecane-5,6-dione
CID 53833146
2-[(4S,7S,8S)-4,7-diamino-8-methyl-5,6-dioxodecyl]guanidine
CID 54252236
(4S,7S)-4,7-diamino-2,9-dimethyldecane-5,6-dione
CID 57076326
2-[(4S,7S)-4,7-diamino-5,6-dioxoundecyl]guanidine
CID 57122343
2-[(4S)-4-amino-5,6-dioxoheptyl]guanidine
CID 57131236
2-[(6S)-1,6-diamino-8-methyl-5-oxononyl]guanidine
CID 57184499
(2S,5S)-2,5-diamino-7-methyloctane-3,4-dione
CID 57187715
2-[(4S)-4-amino-5-oxooctyl]guanidine
CID 57908857
2-[(4R)-9-methyl-5,8-dioxo-4-(propan-2-ylamino)decyl]guanidine
CID 58177869
2-[(4S)-6-methyl-5-oxo-4-[2-oxo-3-(propan-2-ylamino)propyl]heptyl]guanidine
CID 58177900
2-[(7S)-7-amino-6-oxooctyl]guanidine
CID 58329116

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,7S)-4,7-diamino-9-methyl-5,6-dioxodecyl]guanidine?
The IUPAC name of 2-[(4S,7S)-4,7-diamino-9-methyl-5,6-dioxodecyl]guanidine (CID 57036526) is 2-[(4S,7S)-4,7-diamino-9-methyl-5,6-dioxodecyl]guanidine.
What is the SMILES notation for 2-[(4S,7S)-4,7-diamino-9-methyl-5,6-dioxodecyl]guanidine?
The canonical SMILES for 2-[(4S,7S)-4,7-diamino-9-methyl-5,6-dioxodecyl]guanidine is CC(C)C[C@H](N)C(=O)C(=O)[C@@H](N)CCCN=C(N)N.
What is the InChIKey of 2-[(4S,7S)-4,7-diamino-9-methyl-5,6-dioxodecyl]guanidine?
The InChIKey is NKCBTWUSHKSEBO-IUCAKERBSA-N. The full InChI is InChI=1S/C12H25N5O2/c1-7(2)6-9(14)11(19)10(18)8(13)4-3-5-17-12(15)16/h7-9H,3-6,13-14H2,1-2H3,(H4,15,16,17)/t8-,9-/m0/s1.
What are the key properties of 2-[(4S,7S)-4,7-diamino-9-methyl-5,6-dioxodecyl]guanidine?
2-[(4S,7S)-4,7-diamino-9-methyl-5,6-dioxodecyl]guanidine has a molecular weight of 271.37 g/mol, XLogP of -1.12, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,7S)-4,7-diamino-9-methyl-5,6-dioxodecyl]guanidine is sourced from PubChem (CID 57036526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).