(3S)-3-amino-N-(2-carbamoylimino-1-methyl-4-oxo-1,3-diazinan-5-yl)-6-(diaminomethylideneamino)-N-methylhexanamide

C14H27N9O3 — CID 136828275

IUPAC(3S)-3-amino-N-(2-carbamoylimino-1-methyl-4-oxo-1,3-diazinan-5-yl)-6-(diaminomethylideneamino)-N-methylhexanamide
SMILESCN1CC(N(C)C(=O)C[C@@H](N)CCCN=C(N)N)C(=O)NC1=NC(N)=O
InChIInChI=1S/C14H27N9O3/c1-22-7-9(11(25)20-14(22)21-13(18)26)23(2)10(24)6-8(15)4-3-5-19-12(16)17/h8-9H,3-7,15H2,1-2H3,(H4,16,17,19)(H3,18,20,21,25,26)/t8-,9?/m0/s1
InChIKeyBGBUHGLMONTEDD-IENPIDJESA-N
MW369.43 g/mol
LogP-2.92
Rot. Bonds7

About (3S)-3-amino-N-(2-carbamoylimino-1-methyl-4-oxo-1,3-diazinan-5-yl)-6-(diaminomethylideneamino)-N-methylhexanamide

(3S)-3-amino-N-(2-carbamoylimino-1-methyl-4-oxo-1,3-diazinan-5-yl)-6-(diaminomethylideneamino)-N-methylhexanamide (PubChem CID 136828275) has the molecular formula C14H27N9O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is (3S)-3-amino-N-(2-carbamoylimino-1-methyl-4-oxo-1,3-diazinan-5-yl)-6-(diaminomethylideneamino)-N-methylhexanamide.

Molecular Properties

Compound Name(3S)-3-amino-N-(2-carbamoylimino-1-methyl-4-oxo-1,3-diazinan-5-yl)-6-(diaminomethylideneamino)-N-methylhexanamide
PubChem CID136828275
Molecular FormulaC14H27N9O3
Molecular Weight369.43 g/mol
Exact Mass369.22
IUPAC Name(3S)-3-amino-N-(2-carbamoylimino-1-methyl-4-oxo-1,3-diazinan-5-yl)-6-(diaminomethylideneamino)-N-methylhexanamide
SMILESCN1CC(N(C)C(=O)C[C@@H](N)CCCN=C(N)N)C(=O)NC1=NC(N)=O
InChIInChI=1S/C14H27N9O3/c1-22-7-9(11(25)20-14(22)21-13(18)26)23(2)10(24)6-8(15)4-3-5-19-12(16)17/h8-9H,3-7,15H2,1-2H3,(H4,16,17,19)(H3,18,20,21,25,26)/t8-,9?/m0/s1
InChIKeyBGBUHGLMONTEDD-IENPIDJESA-N
XLogP-2.92
TPSA198.52 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 5-2.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-7-(diaminomethylideneamino)-N-methylheptanamide;dihydrochloride
CID 9824610
(3S)-N-(2-acetamido-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl)-3-amino-6-(diaminomethylideneamino)-N-methylhexanamide
CID 10316111
(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[(N'-methylcarbamimidoyl)amino]hexanamide
CID 10893949
(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide
CID 10970304
(3S)-3,7-diamino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylheptanamide;dihydrochloride
CID 21356533
(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[(N'-methylcarbamimidoyl)amino]hexanamide;dihydrochloride
CID 45260842
Tan 1057B
CID 124498
Tan-1057A
CID 3035519
(3S)-3-amino-6-[carbamimidoyl(methyl)amino]-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide
CID 9951213
(3S)-3-amino-6-(1-aminoethylideneamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide
CID 11729620
(3S)-3-amino-6-(carbamothioylamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide;hydrochloride
CID 45260825
3,6-diamino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylheptanamide;dihydrochloride
CID 45260828

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-N-(2-carbamoylimino-1-methyl-4-oxo-1,3-diazinan-5-yl)-6-(diaminomethylideneamino)-N-methylhexanamide?
The IUPAC name of (3S)-3-amino-N-(2-carbamoylimino-1-methyl-4-oxo-1,3-diazinan-5-yl)-6-(diaminomethylideneamino)-N-methylhexanamide (CID 136828275) is (3S)-3-amino-N-(2-carbamoylimino-1-methyl-4-oxo-1,3-diazinan-5-yl)-6-(diaminomethylideneamino)-N-methylhexanamide.
What is the SMILES notation for (3S)-3-amino-N-(2-carbamoylimino-1-methyl-4-oxo-1,3-diazinan-5-yl)-6-(diaminomethylideneamino)-N-methylhexanamide?
The canonical SMILES for (3S)-3-amino-N-(2-carbamoylimino-1-methyl-4-oxo-1,3-diazinan-5-yl)-6-(diaminomethylideneamino)-N-methylhexanamide is CN1CC(N(C)C(=O)C[C@@H](N)CCCN=C(N)N)C(=O)NC1=NC(N)=O.
What is the InChIKey of (3S)-3-amino-N-(2-carbamoylimino-1-methyl-4-oxo-1,3-diazinan-5-yl)-6-(diaminomethylideneamino)-N-methylhexanamide?
The InChIKey is BGBUHGLMONTEDD-IENPIDJESA-N. The full InChI is InChI=1S/C14H27N9O3/c1-22-7-9(11(25)20-14(22)21-13(18)26)23(2)10(24)6-8(15)4-3-5-19-12(16)17/h8-9H,3-7,15H2,1-2H3,(H4,16,17,19)(H3,18,20,21,25,26)/t8-,9?/m0/s1.
What are the key properties of (3S)-3-amino-N-(2-carbamoylimino-1-methyl-4-oxo-1,3-diazinan-5-yl)-6-(diaminomethylideneamino)-N-methylhexanamide?
(3S)-3-amino-N-(2-carbamoylimino-1-methyl-4-oxo-1,3-diazinan-5-yl)-6-(diaminomethylideneamino)-N-methylhexanamide has a molecular weight of 369.43 g/mol, XLogP of -2.92, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-N-(2-carbamoylimino-1-methyl-4-oxo-1,3-diazinan-5-yl)-6-(diaminomethylideneamino)-N-methylhexanamide is sourced from PubChem (CID 136828275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).