(2S)-N-[(2S)-1-[(1-fluoro-2-oxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxamide

C31H41FN2O5 — CID 59879195

IUPAC(2S)-N-[(2S)-1-[(1-fluoro-2-oxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxamide
SMILESCCC(NC(=O)[C@@H](NC(=O)[C@]1(C)CCc2c(C)c(OCc3ccccc3)c(C)c(C)c2O1)C(C)C)C(=O)CF
InChIInChI=1S/C31H41FN2O5/c1-8-24(25(35)16-32)33-29(36)26(18(2)3)34-30(37)31(7)15-14-23-21(6)27(19(4)20(5)28(23)39-31)38-17-22-12-10-9-11-13-22/h9-13,18,24,26H,8,14-17H2,1-7H3,(H,33,36)(H,34,37)/t24?,26-,31-/m0/s1
InChIKeyZTXNERIQFCROEB-APWOYWAXSA-N
MW540.68 g/mol
LogP4.85
Rot. Bonds11

About (2S)-N-[(2S)-1-[(1-fluoro-2-oxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxamide

(2S)-N-[(2S)-1-[(1-fluoro-2-oxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxamide (PubChem CID 59879195) has the molecular formula C31H41FN2O5 and a molecular weight of 540.68 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(1-fluoro-2-oxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(1-fluoro-2-oxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxamide
PubChem CID59879195
Molecular FormulaC31H41FN2O5
Molecular Weight540.68 g/mol
Exact Mass540.30
IUPAC Name(2S)-N-[(2S)-1-[(1-fluoro-2-oxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxamide
SMILESCCC(NC(=O)[C@@H](NC(=O)[C@]1(C)CCc2c(C)c(OCc3ccccc3)c(C)c(C)c2O1)C(C)C)C(=O)CF
InChIInChI=1S/C31H41FN2O5/c1-8-24(25(35)16-32)33-29(36)26(18(2)3)34-30(37)31(7)15-14-23-21(6)27(19(4)20(5)28(23)39-31)38-17-22-12-10-9-11-13-22/h9-13,18,24,26H,8,14-17H2,1-7H3,(H,33,36)(H,34,37)/t24?,26-,31-/m0/s1
InChIKeyZTXNERIQFCROEB-APWOYWAXSA-N
XLogP4.85
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.68
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(2S)-1-[(1-fluoro-2-oxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxamide with MolForge

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Related Compounds

methyl 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxylate
CID 10570125
(3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl) 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxylate;ethane
CID 166169591
ethyl [2,5,7,8-tetramethyl-2-(phenylcarbamoyl)-3,4-dihydrochromen-6-yl] carbonate
CID 19024073
5-fluoro-3-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid
CID 133109194
2,5,7,8-tetramethyl-6-phenylmethoxy-2-prop-2-enyl-3,4-dihydrochromene
CID 14210609
methyl 3,7,11-trimethyl-2-[2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)acetyl]dodec-4-enoate
CID 54165913
methyl 5-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoate
CID 10318568
3-(2,2,5,7-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-8-yl)propanoic acid
CID 67942088
benzyl N-[(2S)-1-[[1-(dimethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11384295
(2R)-2,5,7,8-tetramethyl-6-phenylmethoxy-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromene
CID 71540904
methyl 2-[1-hydroxy-2-(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)ethyl]-3,7,11-trimethyldodeca-4,10-dienoate
CID 54549384
2-[(2S)-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl]ethyl 4-methylbenzenesulfonate
CID 11225673

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(1-fluoro-2-oxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[(1-fluoro-2-oxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxamide (CID 59879195) is (2S)-N-[(2S)-1-[(1-fluoro-2-oxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(1-fluoro-2-oxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(1-fluoro-2-oxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxamide is CCC(NC(=O)[C@@H](NC(=O)[C@]1(C)CCc2c(C)c(OCc3ccccc3)c(C)c(C)c2O1)C(C)C)C(=O)CF.
What is the InChIKey of (2S)-N-[(2S)-1-[(1-fluoro-2-oxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxamide?
The InChIKey is ZTXNERIQFCROEB-APWOYWAXSA-N. The full InChI is InChI=1S/C31H41FN2O5/c1-8-24(25(35)16-32)33-29(36)26(18(2)3)34-30(37)31(7)15-14-23-21(6)27(19(4)20(5)28(23)39-31)38-17-22-12-10-9-11-13-22/h9-13,18,24,26H,8,14-17H2,1-7H3,(H,33,36)(H,34,37)/t24?,26-,31-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(1-fluoro-2-oxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxamide?
(2S)-N-[(2S)-1-[(1-fluoro-2-oxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxamide has a molecular weight of 540.68 g/mol, XLogP of 4.85, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(1-fluoro-2-oxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxamide is sourced from PubChem (CID 59879195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).