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

C16H29N9O3 — CID 51346806

IUPAC(3S)-3-amino-4-(1-carbamimidoylpiperidin-4-yl)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylbutanamide
SMILES[H]/N=C(\N)N1CCC(C[C@H](N)CC(=O)N(C)C2CN=C(NC(N)=O)NC2=O)CC1
InChIInChI=1S/C16H29N9O3/c1-24(11-8-21-16(22-13(11)27)23-15(20)28)12(26)7-10(17)6-9-2-4-25(5-3-9)14(18)19/h9-11H,2-8,17H2,1H3,(H3,18,19)(H4,20,21,22,23,27,28)/t10-,11?/m0/s1
InChIKeyXROCDYHIPHPUQL-VUWPPUDQSA-N
MW395.47 g/mol
LogP-2.32
Rot. Bonds5

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

(3S)-3-amino-4-(1-carbamimidoylpiperidin-4-yl)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylbutanamide (PubChem CID 51346806) has the molecular formula C16H29N9O3 and a molecular weight of 395.47 g/mol. Its IUPAC name is (3S)-3-amino-4-(1-carbamimidoylpiperidin-4-yl)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylbutanamide.

Molecular Properties

Compound Name(3S)-3-amino-4-(1-carbamimidoylpiperidin-4-yl)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylbutanamide
PubChem CID51346806
Molecular FormulaC16H29N9O3
Molecular Weight395.47 g/mol
Exact Mass395.24
IUPAC Name(3S)-3-amino-4-(1-carbamimidoylpiperidin-4-yl)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylbutanamide
SMILES[H]/N=C(\N)N1CCC(C[C@H](N)CC(=O)N(C)C2CN=C(NC(N)=O)NC2=O)CC1
InChIInChI=1S/C16H29N9O3/c1-24(11-8-21-16(22-13(11)27)23-15(20)28)12(26)7-10(17)6-9-2-4-25(5-3-9)14(18)19/h9-11H,2-8,17H2,1H3,(H3,18,19)(H4,20,21,22,23,27,28)/t10-,11?/m0/s1
InChIKeyXROCDYHIPHPUQL-VUWPPUDQSA-N
XLogP-2.32
TPSA196.02 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.47
LogP ≤ 5-2.32
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-(1-carbamimidoylpiperidin-4-yl)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylbutanamide?
The IUPAC name of (3S)-3-amino-4-(1-carbamimidoylpiperidin-4-yl)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylbutanamide (CID 51346806) is (3S)-3-amino-4-(1-carbamimidoylpiperidin-4-yl)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylbutanamide.
What is the SMILES notation for (3S)-3-amino-4-(1-carbamimidoylpiperidin-4-yl)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylbutanamide?
The canonical SMILES for (3S)-3-amino-4-(1-carbamimidoylpiperidin-4-yl)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylbutanamide is [H]/N=C(\N)N1CCC(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-(1-carbamimidoylpiperidin-4-yl)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylbutanamide?
The InChIKey is XROCDYHIPHPUQL-VUWPPUDQSA-N. The full InChI is InChI=1S/C16H29N9O3/c1-24(11-8-21-16(22-13(11)27)23-15(20)28)12(26)7-10(17)6-9-2-4-25(5-3-9)14(18)19/h9-11H,2-8,17H2,1H3,(H3,18,19)(H4,20,21,22,23,27,28)/t10-,11?/m0/s1.
What are the key properties of (3S)-3-amino-4-(1-carbamimidoylpiperidin-4-yl)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylbutanamide?
(3S)-3-amino-4-(1-carbamimidoylpiperidin-4-yl)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylbutanamide has a molecular weight of 395.47 g/mol, XLogP of -2.32, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(1-carbamimidoylpiperidin-4-yl)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylbutanamide is sourced from PubChem (CID 51346806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).