benzyl 5-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate

C36H37FN6O6 — CID 129224599

IUPACbenzyl 5-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate
SMILESCc1ccc(F)c(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)C(=O)N3c2ccc3c(cnn3C(=O)OCc3ccccc3)c2)C(C)C)c1
InChIInChI=1S/C36H37FN6O6/c1-22(2)30(39-31(44)27-18-23(3)10-12-28(27)37)32(45)41-16-14-36(15-17-41)33(46)40(4)34(47)42(36)26-11-13-29-25(19-26)20-38-43(29)35(48)49-21-24-8-6-5-7-9-24/h5-13,18-20,22,30H,14-17,21H2,1-4H3,(H,39,44)/t30-/m1/s1
InChIKeyURRIDVJTTFSGBB-SSEXGKCCSA-N
MW668.73 g/mol
LogP4.88
Rot. Bonds7

About benzyl 5-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate

benzyl 5-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate (PubChem CID 129224599) has the molecular formula C36H37FN6O6 and a molecular weight of 668.73 g/mol. Its IUPAC name is benzyl 5-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate
PubChem CID129224599
Molecular FormulaC36H37FN6O6
Molecular Weight668.73 g/mol
Exact Mass668.28
IUPAC Namebenzyl 5-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate
SMILESCc1ccc(F)c(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)C(=O)N3c2ccc3c(cnn3C(=O)OCc3ccccc3)c2)C(C)C)c1
InChIInChI=1S/C36H37FN6O6/c1-22(2)30(39-31(44)27-18-23(3)10-12-28(27)37)32(45)41-16-14-36(15-17-41)33(46)40(4)34(47)42(36)26-11-13-29-25(19-26)20-38-43(29)35(48)49-21-24-8-6-5-7-9-24/h5-13,18-20,22,30H,14-17,21H2,1-4H3,(H,39,44)/t30-/m1/s1
InChIKeyURRIDVJTTFSGBB-SSEXGKCCSA-N
XLogP4.88
TPSA134.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.73
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate?
The IUPAC name of benzyl 5-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate (CID 129224599) is benzyl 5-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate.
What is the SMILES notation for benzyl 5-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate?
The canonical SMILES for benzyl 5-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate is Cc1ccc(F)c(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)C(=O)N3c2ccc3c(cnn3C(=O)OCc3ccccc3)c2)C(C)C)c1.
What is the InChIKey of benzyl 5-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate?
The InChIKey is URRIDVJTTFSGBB-SSEXGKCCSA-N. The full InChI is InChI=1S/C36H37FN6O6/c1-22(2)30(39-31(44)27-18-23(3)10-12-28(27)37)32(45)41-16-14-36(15-17-41)33(46)40(4)34(47)42(36)26-11-13-29-25(19-26)20-38-43(29)35(48)49-21-24-8-6-5-7-9-24/h5-13,18-20,22,30H,14-17,21H2,1-4H3,(H,39,44)/t30-/m1/s1.
What are the key properties of benzyl 5-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate?
benzyl 5-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate has a molecular weight of 668.73 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[8-[(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]indazole-1-carboxylate is sourced from PubChem (CID 129224599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).