[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

C27H29N5O5S — CID 24687915

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCC(C)CN(C(=O)COC(=O)CCc1nc2ccccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C27H29N5O5S/c1-17(2)14-31(24-25(28)32(27(36)30-26(24)35)15-18-8-4-3-5-9-18)22(33)16-37-23(34)13-12-21-29-19-10-6-7-11-20(19)38-21/h3-11,17H,12-16,28H2,1-2H3,(H,30,35,36)
InChIKeyDHZPSGCMYHSCCS-UHFFFAOYSA-N
MW535.63 g/mol
LogP2.94
Rot. Bonds10

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 24687915) has the molecular formula C27H29N5O5S and a molecular weight of 535.63 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID24687915
Molecular FormulaC27H29N5O5S
Molecular Weight535.63 g/mol
Exact Mass535.19
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCC(C)CN(C(=O)COC(=O)CCc1nc2ccccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C27H29N5O5S/c1-17(2)14-31(24-25(28)32(27(36)30-26(24)35)15-18-8-4-3-5-9-18)22(33)16-37-23(34)13-12-21-29-19-10-6-7-11-20(19)38-21/h3-11,17H,12-16,28H2,1-2H3,(H,30,35,36)
InChIKeyDHZPSGCMYHSCCS-UHFFFAOYSA-N
XLogP2.94
TPSA140.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.63
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 24687915) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is CC(C)CN(C(=O)COC(=O)CCc1nc2ccccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is DHZPSGCMYHSCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5S/c1-17(2)14-31(24-25(28)32(27(36)30-26(24)35)15-18-8-4-3-5-9-18)22(33)16-37-23(34)13-12-21-29-19-10-6-7-11-20(19)38-21/h3-11,17H,12-16,28H2,1-2H3,(H,30,35,36).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 535.63 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 24687915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).