(3S)-N-(2-acetamido-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl)-3-amino-6-(diaminomethylideneamino)-N-methylhexanamide

C14H26N8O3 — CID 10316111

IUPAC(3S)-N-(2-acetamido-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl)-3-amino-6-(diaminomethylideneamino)-N-methylhexanamide
SMILESCC(=O)NC1=NCC(N(C)C(=O)C[C@@H](N)CCCN=C(N)N)C(=O)N1
InChIInChI=1S/C14H26N8O3/c1-8(23)20-14-19-7-10(12(25)21-14)22(2)11(24)6-9(15)4-3-5-18-13(16)17/h9-10H,3-7,15H2,1-2H3,(H4,16,17,18)(H2,19,20,21,23,25)/t9-,10?/m0/s1
InChIKeyURXOEHYQJMEXQA-RGURZIINSA-N
MW354.42 g/mol
LogP-2.79
Rot. Bonds7

About (3S)-N-(2-acetamido-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl)-3-amino-6-(diaminomethylideneamino)-N-methylhexanamide

(3S)-N-(2-acetamido-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl)-3-amino-6-(diaminomethylideneamino)-N-methylhexanamide (PubChem CID 10316111) has the molecular formula C14H26N8O3 and a molecular weight of 354.42 g/mol. Its IUPAC name is (3S)-N-(2-acetamido-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl)-3-amino-6-(diaminomethylideneamino)-N-methylhexanamide.

Molecular Properties

Compound Name(3S)-N-(2-acetamido-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl)-3-amino-6-(diaminomethylideneamino)-N-methylhexanamide
PubChem CID10316111
Molecular FormulaC14H26N8O3
Molecular Weight354.42 g/mol
Exact Mass354.21
IUPAC Name(3S)-N-(2-acetamido-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl)-3-amino-6-(diaminomethylideneamino)-N-methylhexanamide
SMILESCC(=O)NC1=NCC(N(C)C(=O)C[C@@H](N)CCCN=C(N)N)C(=O)N1
InChIInChI=1S/C14H26N8O3/c1-8(23)20-14-19-7-10(12(25)21-14)22(2)11(24)6-9(15)4-3-5-18-13(16)17/h9-10H,3-7,15H2,1-2H3,(H4,16,17,18)(H2,19,20,21,23,25)/t9-,10?/m0/s1
InChIKeyURXOEHYQJMEXQA-RGURZIINSA-N
XLogP-2.79
TPSA181.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 5-2.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}

Analyze (3S)-N-(2-acetamido-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl)-3-amino-6-(diaminomethylideneamino)-N-methylhexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-acetamido-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl)-3-amino-6-(diaminomethylideneamino)-N-methylhexanamide?
The IUPAC name of (3S)-N-(2-acetamido-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl)-3-amino-6-(diaminomethylideneamino)-N-methylhexanamide (CID 10316111) is (3S)-N-(2-acetamido-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl)-3-amino-6-(diaminomethylideneamino)-N-methylhexanamide.
What is the SMILES notation for (3S)-N-(2-acetamido-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl)-3-amino-6-(diaminomethylideneamino)-N-methylhexanamide?
The canonical SMILES for (3S)-N-(2-acetamido-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl)-3-amino-6-(diaminomethylideneamino)-N-methylhexanamide is CC(=O)NC1=NCC(N(C)C(=O)C[C@@H](N)CCCN=C(N)N)C(=O)N1.
What is the InChIKey of (3S)-N-(2-acetamido-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl)-3-amino-6-(diaminomethylideneamino)-N-methylhexanamide?
The InChIKey is URXOEHYQJMEXQA-RGURZIINSA-N. The full InChI is InChI=1S/C14H26N8O3/c1-8(23)20-14-19-7-10(12(25)21-14)22(2)11(24)6-9(15)4-3-5-18-13(16)17/h9-10H,3-7,15H2,1-2H3,(H4,16,17,18)(H2,19,20,21,23,25)/t9-,10?/m0/s1.
What are the key properties of (3S)-N-(2-acetamido-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl)-3-amino-6-(diaminomethylideneamino)-N-methylhexanamide?
(3S)-N-(2-acetamido-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl)-3-amino-6-(diaminomethylideneamino)-N-methylhexanamide has a molecular weight of 354.42 g/mol, XLogP of -2.79, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-acetamido-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl)-3-amino-6-(diaminomethylideneamino)-N-methylhexanamide is sourced from PubChem (CID 10316111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).