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

C17H31N9O3 — CID 53326768

IUPAC(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-4-[1-(N'-methylcarbamimidoyl)piperidin-4-yl]butanamide
SMILESC/N=C(\N)N1CCC(C[C@H](N)CC(=O)N(C)C2CN=C(NC(N)=O)NC2=O)CC1
InChIInChI=1S/C17H31N9O3/c1-21-15(19)26-5-3-10(4-6-26)7-11(18)8-13(27)25(2)12-9-22-17(23-14(12)28)24-16(20)29/h10-12H,3-9,18H2,1-2H3,(H2,19,21)(H4,20,22,23,24,28,29)/t11-,12?/m0/s1
InChIKeyDMJRPDBVDNFOOT-PXYINDEMSA-N
MW409.50 g/mol
LogP-2.27
Rot. Bonds5

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

(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-4-[1-(N'-methylcarbamimidoyl)piperidin-4-yl]butanamide (PubChem CID 53326768) has the molecular formula C17H31N9O3 and a molecular weight of 409.50 g/mol. Its IUPAC name is (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-4-[1-(N'-methylcarbamimidoyl)piperidin-4-yl]butanamide.

Molecular Properties

Compound Name(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-4-[1-(N'-methylcarbamimidoyl)piperidin-4-yl]butanamide
PubChem CID53326768
Molecular FormulaC17H31N9O3
Molecular Weight409.50 g/mol
Exact Mass409.25
IUPAC Name(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-4-[1-(N'-methylcarbamimidoyl)piperidin-4-yl]butanamide
SMILESC/N=C(\N)N1CCC(C[C@H](N)CC(=O)N(C)C2CN=C(NC(N)=O)NC2=O)CC1
InChIInChI=1S/C17H31N9O3/c1-21-15(19)26-5-3-10(4-6-26)7-11(18)8-13(27)25(2)12-9-22-17(23-14(12)28)24-16(20)29/h10-12H,3-9,18H2,1-2H3,(H2,19,21)(H4,20,22,23,24,28,29)/t11-,12?/m0/s1
InChIKeyDMJRPDBVDNFOOT-PXYINDEMSA-N
XLogP-2.27
TPSA184.53 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 5-2.27
H-Bond Donors ≤ 55
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-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-4-[1-(N'-methylcarbamimidoyl)piperidin-4-yl]butanamide?
The IUPAC name of (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-4-[1-(N'-methylcarbamimidoyl)piperidin-4-yl]butanamide (CID 53326768) is (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-4-[1-(N'-methylcarbamimidoyl)piperidin-4-yl]butanamide.
What is the SMILES notation for (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-4-[1-(N'-methylcarbamimidoyl)piperidin-4-yl]butanamide?
The canonical SMILES for (3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-4-[1-(N'-methylcarbamimidoyl)piperidin-4-yl]butanamide is C/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-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-4-[1-(N'-methylcarbamimidoyl)piperidin-4-yl]butanamide?
The InChIKey is DMJRPDBVDNFOOT-PXYINDEMSA-N. The full InChI is InChI=1S/C17H31N9O3/c1-21-15(19)26-5-3-10(4-6-26)7-11(18)8-13(27)25(2)12-9-22-17(23-14(12)28)24-16(20)29/h10-12H,3-9,18H2,1-2H3,(H2,19,21)(H4,20,22,23,24,28,29)/t11-,12?/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-4-[1-(N'-methylcarbamimidoyl)piperidin-4-yl]butanamide?
(3S)-3-amino-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methyl-4-[1-(N'-methylcarbamimidoyl)piperidin-4-yl]butanamide has a molecular weight of 409.50 g/mol, XLogP of -2.27, 5 rotatable bonds, 5 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-4-[1-(N'-methylcarbamimidoyl)piperidin-4-yl]butanamide is sourced from PubChem (CID 53326768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).