2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide

C27H33N5O4S — CID 24687470

IUPAC2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1
InChIInChI=1S/C27H33N5O4S/c1-18(2)12-13-31(23(34)17-37-16-22(33)29-21-11-7-8-19(3)14-21)24-25(28)32(27(36)30-26(24)35)15-20-9-5-4-6-10-20/h4-11,14,18H,12-13,15-17,28H2,1-3H3,(H,29,33)(H,30,35,36)
InChIKeyPFMMYGWEQNYZBZ-UHFFFAOYSA-N
MW523.66 g/mol
LogP3.23
Rot. Bonds11

About 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide

2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide (PubChem CID 24687470) has the molecular formula C27H33N5O4S and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
PubChem CID24687470
Molecular FormulaC27H33N5O4S
Molecular Weight523.66 g/mol
Exact Mass523.23
IUPAC Name2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1
InChIInChI=1S/C27H33N5O4S/c1-18(2)12-13-31(23(34)17-37-16-22(33)29-21-11-7-8-19(3)14-21)24-25(28)32(27(36)30-26(24)35)15-20-9-5-4-6-10-20/h4-11,14,18H,12-13,15-17,28H2,1-3H3,(H,29,33)(H,30,35,36)
InChIKeyPFMMYGWEQNYZBZ-UHFFFAOYSA-N
XLogP3.23
TPSA130.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide (CID 24687470) is 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSCC(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1.
What is the InChIKey of 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The InChIKey is PFMMYGWEQNYZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4S/c1-18(2)12-13-31(23(34)17-37-16-22(33)29-21-11-7-8-19(3)14-21)24-25(28)32(27(36)30-26(24)35)15-20-9-5-4-6-10-20/h4-11,14,18H,12-13,15-17,28H2,1-3H3,(H,29,33)(H,30,35,36).
What are the key properties of 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide has a molecular weight of 523.66 g/mol, XLogP of 3.23, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 24687470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).