(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ylamino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid

C28H29ClN4O5 — CID 130278202

IUPAC(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ylamino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid
SMILESC[C@@H](C(=O)O)[C@H](C)n1c(=O)nc(Nc2ccc3oc4c(c3c2)CCCCC4)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C28H29ClN4O5/c1-16(25(34)35)17(2)33-27(36)31-26(32(28(33)37)15-18-8-10-19(29)11-9-18)30-20-12-13-24-22(14-20)21-6-4-3-5-7-23(21)38-24/h8-14,16-17H,3-7,15H2,1-2H3,(H,34,35)(H,30,31,36)/t16-,17+/m1/s1
InChIKeyLHJRZHYMCUGNTC-SJORKVTESA-N
MW537.02 g/mol
LogP5.15
Rot. Bonds7

About (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ylamino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid

(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ylamino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid (PubChem CID 130278202) has the molecular formula C28H29ClN4O5 and a molecular weight of 537.02 g/mol. Its IUPAC name is (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ylamino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ylamino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid
PubChem CID130278202
Molecular FormulaC28H29ClN4O5
Molecular Weight537.02 g/mol
Exact Mass536.18
IUPAC Name(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ylamino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid
SMILESC[C@@H](C(=O)O)[C@H](C)n1c(=O)nc(Nc2ccc3oc4c(c3c2)CCCCC4)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C28H29ClN4O5/c1-16(25(34)35)17(2)33-27(36)31-26(32(28(33)37)15-18-8-10-19(29)11-9-18)30-20-12-13-24-22(14-20)21-6-4-3-5-7-23(21)38-24/h8-14,16-17H,3-7,15H2,1-2H3,(H,34,35)(H,30,31,36)/t16-,17+/m1/s1
InChIKeyLHJRZHYMCUGNTC-SJORKVTESA-N
XLogP5.15
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.02
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ylamino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ylamino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid?
The IUPAC name of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ylamino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid (CID 130278202) is (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ylamino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ylamino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid?
The canonical SMILES for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ylamino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid is C[C@@H](C(=O)O)[C@H](C)n1c(=O)nc(Nc2ccc3oc4c(c3c2)CCCCC4)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ylamino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid?
The InChIKey is LHJRZHYMCUGNTC-SJORKVTESA-N. The full InChI is InChI=1S/C28H29ClN4O5/c1-16(25(34)35)17(2)33-27(36)31-26(32(28(33)37)15-18-8-10-19(29)11-9-18)30-20-12-13-24-22(14-20)21-6-4-3-5-7-23(21)38-24/h8-14,16-17H,3-7,15H2,1-2H3,(H,34,35)(H,30,31,36)/t16-,17+/m1/s1.
What are the key properties of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ylamino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid?
(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ylamino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid has a molecular weight of 537.02 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ylamino)-1,3,5-triazin-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 130278202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).