[4-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]-4-hydroxy-3-oxobutan-2-yl] (2S,3S)-2-amino-3-methylpentanoate

C28H34BrFN4O7 — CID 68762432

IUPAC[4-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]-4-hydroxy-3-oxobutan-2-yl] (2S,3S)-2-amino-3-methylpentanoate
SMILESCCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Br)cn2)c1OC(O)C(=O)C(C)OC(=O)[C@@H](N)[C@@H](C)CC
InChIInChI=1S/C28H34BrFN4O7/c1-5-13(3)23(31)26(37)40-14(4)24(36)27(38)41-25-16(20(35)6-2)8-9-18(30)22(25)17-11-19(17)33-28(39)34-21-10-7-15(29)12-32-21/h7-10,12-14,17,19,23,27,38H,5-6,11,31H2,1-4H3,(H2,32,33,34,39)/t13-,14?,17?,19?,23-,27?/m0/s1
InChIKeyFHVHHRPUSXIWHO-BLWVVLEMSA-N
MW637.50 g/mol
LogP3.82
Rot. Bonds13

About [4-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]-4-hydroxy-3-oxobutan-2-yl] (2S,3S)-2-amino-3-methylpentanoate

[4-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]-4-hydroxy-3-oxobutan-2-yl] (2S,3S)-2-amino-3-methylpentanoate (PubChem CID 68762432) has the molecular formula C28H34BrFN4O7 and a molecular weight of 637.50 g/mol. Its IUPAC name is [4-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]-4-hydroxy-3-oxobutan-2-yl] (2S,3S)-2-amino-3-methylpentanoate.

Molecular Properties

Compound Name[4-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]-4-hydroxy-3-oxobutan-2-yl] (2S,3S)-2-amino-3-methylpentanoate
PubChem CID68762432
Molecular FormulaC28H34BrFN4O7
Molecular Weight637.50 g/mol
Exact Mass636.16
IUPAC Name[4-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]-4-hydroxy-3-oxobutan-2-yl] (2S,3S)-2-amino-3-methylpentanoate
SMILESCCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Br)cn2)c1OC(O)C(=O)C(C)OC(=O)[C@@H](N)[C@@H](C)CC
InChIInChI=1S/C28H34BrFN4O7/c1-5-13(3)23(31)26(37)40-14(4)24(36)27(38)41-25-16(20(35)6-2)8-9-18(30)22(25)17-11-19(17)33-28(39)34-21-10-7-15(29)12-32-21/h7-10,12-14,17,19,23,27,38H,5-6,11,31H2,1-4H3,(H2,32,33,34,39)/t13-,14?,17?,19?,23-,27?/m0/s1
InChIKeyFHVHHRPUSXIWHO-BLWVVLEMSA-N
XLogP3.82
TPSA169.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.50
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]methyl (2S,3S)-2-amino-3-methylpentanoate
CID 68764456
3-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]carbonyloxypropyl (2S,3S)-2-amino-3-methylpentanoate
CID 68769875
1-(5-bromo-2-pyridinyl)-3-[2-(6-fluoro-2-methoxy-3-propanoylphenyl)cyclopropyl]urea
CID 70159547
1-[(1R,2R)-2-[2-[[(3R,4R)-4-amino-4-[(2R)-butan-2-yl]-5-oxodioxolan-3-yl]oxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-bromo-2-pyridinyl)urea
CID 139931545
[2-[(1S,2S)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[(2S)-2-aminopropanoyl]amino]benzoate
CID 70157627
[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-amino-4-chlorobenzoate
CID 18400041
[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-(ethylamino)benzoate
CID 18399996
1-[(1S,2S)-2-[2-[[(4S,6S,8S)-4-amino-4-[(2S)-butan-2-yl]-6-hydroxy-8-methyl-3,7-dioxo-1,2,5-trioxonan-6-yl]oxy-dihydroxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-bromo-2-pyridinyl)urea
CID 139931575
1-(5-cyano-2-pyridinyl)-3-[(1S,2S)-2-(6-fluoro-2-methoxy-3-propanoylphenyl)cyclopropyl]urea
CID 11361044
1-(5-cyano-2-pyridinyl)-3-[2-(6-fluoro-2-methyl-3-propanoylphenyl)cyclopropyl]urea
CID 59074974
[6-acetyl-2-[(1S,2S)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 3-(dimethylamino)benzoate
CID 57007576
[6-acetyl-2-[(1R,2R)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 3-(dimethylamino)benzoate
CID 54414735

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]-4-hydroxy-3-oxobutan-2-yl] (2S,3S)-2-amino-3-methylpentanoate?
The IUPAC name of [4-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]-4-hydroxy-3-oxobutan-2-yl] (2S,3S)-2-amino-3-methylpentanoate (CID 68762432) is [4-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]-4-hydroxy-3-oxobutan-2-yl] (2S,3S)-2-amino-3-methylpentanoate.
What is the SMILES notation for [4-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]-4-hydroxy-3-oxobutan-2-yl] (2S,3S)-2-amino-3-methylpentanoate?
The canonical SMILES for [4-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]-4-hydroxy-3-oxobutan-2-yl] (2S,3S)-2-amino-3-methylpentanoate is CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Br)cn2)c1OC(O)C(=O)C(C)OC(=O)[C@@H](N)[C@@H](C)CC.
What is the InChIKey of [4-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]-4-hydroxy-3-oxobutan-2-yl] (2S,3S)-2-amino-3-methylpentanoate?
The InChIKey is FHVHHRPUSXIWHO-BLWVVLEMSA-N. The full InChI is InChI=1S/C28H34BrFN4O7/c1-5-13(3)23(31)26(37)40-14(4)24(36)27(38)41-25-16(20(35)6-2)8-9-18(30)22(25)17-11-19(17)33-28(39)34-21-10-7-15(29)12-32-21/h7-10,12-14,17,19,23,27,38H,5-6,11,31H2,1-4H3,(H2,32,33,34,39)/t13-,14?,17?,19?,23-,27?/m0/s1.
What are the key properties of [4-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]-4-hydroxy-3-oxobutan-2-yl] (2S,3S)-2-amino-3-methylpentanoate?
[4-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]-4-hydroxy-3-oxobutan-2-yl] (2S,3S)-2-amino-3-methylpentanoate has a molecular weight of 637.50 g/mol, XLogP of 3.82, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]-4-hydroxy-3-oxobutan-2-yl] (2S,3S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 68762432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).