(3S)-3-amino-4-(4-carbamimidoylphenyl)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylbutanamide

C17H24N8O3 — CID 53326583

IUPAC(3S)-3-amino-4-(4-carbamimidoylphenyl)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylbutanamide
SMILES[H]/N=C(\N)c1ccc(C[C@H](N)CC(=O)N(C)C2CN=C(NC(N)=O)NC2=O)cc1
InChIInChI=1S/C17H24N8O3/c1-25(12-8-22-17(23-15(12)27)24-16(21)28)13(26)7-11(18)6-9-2-4-10(5-3-9)14(19)20/h2-5,11-12H,6-8,18H2,1H3,(H3,19,20)(H4,21,22,23,24,27,28)/t11-,12?/m0/s1
InChIKeyMCHUNBVSNUWRPR-PXYINDEMSA-N
MW388.43 g/mol
LogP-1.79
Rot. Bonds6

About (3S)-3-amino-4-(4-carbamimidoylphenyl)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylbutanamide

(3S)-3-amino-4-(4-carbamimidoylphenyl)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylbutanamide (PubChem CID 53326583) has the molecular formula C17H24N8O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is (3S)-3-amino-4-(4-carbamimidoylphenyl)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylbutanamide.

Molecular Properties

Compound Name(3S)-3-amino-4-(4-carbamimidoylphenyl)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylbutanamide
PubChem CID53326583
Molecular FormulaC17H24N8O3
Molecular Weight388.43 g/mol
Exact Mass388.20
IUPAC Name(3S)-3-amino-4-(4-carbamimidoylphenyl)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylbutanamide
SMILES[H]/N=C(\N)c1ccc(C[C@H](N)CC(=O)N(C)C2CN=C(NC(N)=O)NC2=O)cc1
InChIInChI=1S/C17H24N8O3/c1-25(12-8-22-17(23-15(12)27)24-16(21)28)13(26)7-11(18)6-9-2-4-10(5-3-9)14(19)20/h2-5,11-12H,6-8,18H2,1H3,(H3,19,20)(H4,21,22,23,24,27,28)/t11-,12?/m0/s1
InChIKeyMCHUNBVSNUWRPR-PXYINDEMSA-N
XLogP-1.79
TPSA192.78 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 5-1.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(4-carbamimidoylphenyl)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylbutanamide?
The IUPAC name of (3S)-3-amino-4-(4-carbamimidoylphenyl)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylbutanamide (CID 53326583) is (3S)-3-amino-4-(4-carbamimidoylphenyl)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylbutanamide.
What is the SMILES notation for (3S)-3-amino-4-(4-carbamimidoylphenyl)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylbutanamide?
The canonical SMILES for (3S)-3-amino-4-(4-carbamimidoylphenyl)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylbutanamide is [H]/N=C(\N)c1ccc(C[C@H](N)CC(=O)N(C)C2CN=C(NC(N)=O)NC2=O)cc1.
What is the InChIKey of (3S)-3-amino-4-(4-carbamimidoylphenyl)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylbutanamide?
The InChIKey is MCHUNBVSNUWRPR-PXYINDEMSA-N. The full InChI is InChI=1S/C17H24N8O3/c1-25(12-8-22-17(23-15(12)27)24-16(21)28)13(26)7-11(18)6-9-2-4-10(5-3-9)14(19)20/h2-5,11-12H,6-8,18H2,1H3,(H3,19,20)(H4,21,22,23,24,27,28)/t11-,12?/m0/s1.
What are the key properties of (3S)-3-amino-4-(4-carbamimidoylphenyl)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylbutanamide?
(3S)-3-amino-4-(4-carbamimidoylphenyl)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylbutanamide has a molecular weight of 388.43 g/mol, XLogP of -1.79, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(4-carbamimidoylphenyl)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylbutanamide is sourced from PubChem (CID 53326583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).