(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[(N'-methylcarbamimidoyl)amino]hexanamide

C14H27N9O3 — CID 10893949

IUPAC(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[(N'-methylcarbamimidoyl)amino]hexanamide
SMILESC/N=C(\N)NCCC[C@H](N)CC(=O)N(C)C1CN=C(NC(N)=O)NC1=O
InChIInChI=1S/C14H27N9O3/c1-18-12(16)19-5-3-4-8(15)6-10(24)23(2)9-7-20-14(21-11(9)25)22-13(17)26/h8-9H,3-7,15H2,1-2H3,(H3,16,18,19)(H4,17,20,21,22,25,26)/t8-,9?/m0/s1
InChIKeyXCDIOWVOEBEDBL-IENPIDJESA-N
MW369.43 g/mol
LogP-3.00
Rot. Bonds7

About (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[(N'-methylcarbamimidoyl)amino]hexanamide

(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[(N'-methylcarbamimidoyl)amino]hexanamide (PubChem CID 10893949) has the molecular formula C14H27N9O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[(N'-methylcarbamimidoyl)amino]hexanamide.

Molecular Properties

Compound Name(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[(N'-methylcarbamimidoyl)amino]hexanamide
PubChem CID10893949
Molecular FormulaC14H27N9O3
Molecular Weight369.43 g/mol
Exact Mass369.22
IUPAC Name(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[(N'-methylcarbamimidoyl)amino]hexanamide
SMILESC/N=C(\N)NCCC[C@H](N)CC(=O)N(C)C1CN=C(NC(N)=O)NC1=O
InChIInChI=1S/C14H27N9O3/c1-18-12(16)19-5-3-4-8(15)6-10(24)23(2)9-7-20-14(21-11(9)25)22-13(17)26/h8-9H,3-7,15H2,1-2H3,(H3,16,18,19)(H4,17,20,21,22,25,26)/t8-,9?/m0/s1
InChIKeyXCDIOWVOEBEDBL-IENPIDJESA-N
XLogP-3.00
TPSA193.32 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.43
LogP ≤ 5-3.00
H-Bond Donors ≤ 56
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'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[(N'-methylcarbamimidoyl)amino]hexanamide?
The IUPAC name of (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[(N'-methylcarbamimidoyl)amino]hexanamide (CID 10893949) is (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[(N'-methylcarbamimidoyl)amino]hexanamide.
What is the SMILES notation for (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[(N'-methylcarbamimidoyl)amino]hexanamide?
The canonical SMILES for (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[(N'-methylcarbamimidoyl)amino]hexanamide is C/N=C(\N)NCCC[C@H](N)CC(=O)N(C)C1CN=C(NC(N)=O)NC1=O.
What is the InChIKey of (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[(N'-methylcarbamimidoyl)amino]hexanamide?
The InChIKey is XCDIOWVOEBEDBL-IENPIDJESA-N. The full InChI is InChI=1S/C14H27N9O3/c1-18-12(16)19-5-3-4-8(15)6-10(24)23(2)9-7-20-14(21-11(9)25)22-13(17)26/h8-9H,3-7,15H2,1-2H3,(H3,16,18,19)(H4,17,20,21,22,25,26)/t8-,9?/m0/s1.
What are the key properties of (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[(N'-methylcarbamimidoyl)amino]hexanamide?
(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[(N'-methylcarbamimidoyl)amino]hexanamide has a molecular weight of 369.43 g/mol, XLogP of -3.00, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-6-[(N'-methylcarbamimidoyl)amino]hexanamide is sourced from PubChem (CID 10893949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).