N-(3-amino-3-oxopropyl)-N-[5-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)heptyl]-2-methylpropanamide

C27H37N5O4 — CID 22222276

IUPACN-(3-amino-3-oxopropyl)-N-[5-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)heptyl]-2-methylpropanamide
SMILESCCC(CCCCN(CCC(N)=O)C(=O)C(C)C)c1nc2onc(C)c2c(=O)n1Cc1ccccc1
InChIInChI=1S/C27H37N5O4/c1-5-21(13-9-10-15-31(16-14-22(28)33)26(34)18(2)3)24-29-25-23(19(4)30-36-25)27(35)32(24)17-20-11-7-6-8-12-20/h6-8,11-12,18,21H,5,9-10,13-17H2,1-4H3,(H2,28,33)
InChIKeyOBYUXCWNMICTDN-UHFFFAOYSA-N
MW495.62 g/mol
LogP3.77
Rot. Bonds13

About N-(3-amino-3-oxopropyl)-N-[5-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)heptyl]-2-methylpropanamide

N-(3-amino-3-oxopropyl)-N-[5-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)heptyl]-2-methylpropanamide (PubChem CID 22222276) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-N-[5-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)heptyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-N-[5-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)heptyl]-2-methylpropanamide
PubChem CID22222276
Molecular FormulaC27H37N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC NameN-(3-amino-3-oxopropyl)-N-[5-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)heptyl]-2-methylpropanamide
SMILESCCC(CCCCN(CCC(N)=O)C(=O)C(C)C)c1nc2onc(C)c2c(=O)n1Cc1ccccc1
InChIInChI=1S/C27H37N5O4/c1-5-21(13-9-10-15-31(16-14-22(28)33)26(34)18(2)3)24-29-25-23(19(4)30-36-25)27(35)32(24)17-20-11-7-6-8-12-20/h6-8,11-12,18,21H,5,9-10,13-17H2,1-4H3,(H2,28,33)
InChIKeyOBYUXCWNMICTDN-UHFFFAOYSA-N
XLogP3.77
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-N-[5-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)heptyl]-2-methylpropanamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-N-[5-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)heptyl]-2-methylpropanamide (CID 22222276) is N-(3-amino-3-oxopropyl)-N-[5-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)heptyl]-2-methylpropanamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-N-[5-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)heptyl]-2-methylpropanamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-N-[5-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)heptyl]-2-methylpropanamide is CCC(CCCCN(CCC(N)=O)C(=O)C(C)C)c1nc2onc(C)c2c(=O)n1Cc1ccccc1.
What is the InChIKey of N-(3-amino-3-oxopropyl)-N-[5-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)heptyl]-2-methylpropanamide?
The InChIKey is OBYUXCWNMICTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-5-21(13-9-10-15-31(16-14-22(28)33)26(34)18(2)3)24-29-25-23(19(4)30-36-25)27(35)32(24)17-20-11-7-6-8-12-20/h6-8,11-12,18,21H,5,9-10,13-17H2,1-4H3,(H2,28,33).
What are the key properties of N-(3-amino-3-oxopropyl)-N-[5-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)heptyl]-2-methylpropanamide?
N-(3-amino-3-oxopropyl)-N-[5-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)heptyl]-2-methylpropanamide has a molecular weight of 495.62 g/mol, XLogP of 3.77, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-N-[5-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)heptyl]-2-methylpropanamide is sourced from PubChem (CID 22222276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).