N-[(2S)-4-cyclohexyl-1-[[(2R,3R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxybutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide

C37H46FN3O4 — CID 23648351

IUPACN-[(2S)-4-cyclohexyl-1-[[(2R,3R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxybutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@H](CN2CCc3cc(F)ccc32)[C@@H](C)OCc2ccccc2)c1
InChIInChI=1S/C37H46FN3O4/c1-26(45-25-28-12-7-4-8-13-28)34(24-41-21-20-29-22-31(38)17-19-35(29)41)40-37(43)33(18-16-27-10-5-3-6-11-27)39-36(42)30-14-9-15-32(23-30)44-2/h4,7-9,12-15,17,19,22-23,26-27,33-34H,3,5-6,10-11,16,18,20-21,24-25H2,1-2H3,(H,39,42)(H,40,43)/t26-,33+,34-/m1/s1
InChIKeyCXYMWYIUDRQGTR-VCXVHRGASA-N
MW615.79 g/mol
LogP6.45
Rot. Bonds14

About N-[(2S)-4-cyclohexyl-1-[[(2R,3R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxybutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide

N-[(2S)-4-cyclohexyl-1-[[(2R,3R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxybutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide (PubChem CID 23648351) has the molecular formula C37H46FN3O4 and a molecular weight of 615.79 g/mol. Its IUPAC name is N-[(2S)-4-cyclohexyl-1-[[(2R,3R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxybutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-4-cyclohexyl-1-[[(2R,3R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxybutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide
PubChem CID23648351
Molecular FormulaC37H46FN3O4
Molecular Weight615.79 g/mol
Exact Mass615.35
IUPAC NameN-[(2S)-4-cyclohexyl-1-[[(2R,3R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxybutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@H](CN2CCc3cc(F)ccc32)[C@@H](C)OCc2ccccc2)c1
InChIInChI=1S/C37H46FN3O4/c1-26(45-25-28-12-7-4-8-13-28)34(24-41-21-20-29-22-31(38)17-19-35(29)41)40-37(43)33(18-16-27-10-5-3-6-11-27)39-36(42)30-14-9-15-32(23-30)44-2/h4,7-9,12-15,17,19,22-23,26-27,33-34H,3,5-6,10-11,16,18,20-21,24-25H2,1-2H3,(H,39,42)(H,40,43)/t26-,33+,34-/m1/s1
InChIKeyCXYMWYIUDRQGTR-VCXVHRGASA-N
XLogP6.45
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.79
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-cyclohexyl-1-[[(2R,3R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxybutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide?
The IUPAC name of N-[(2S)-4-cyclohexyl-1-[[(2R,3R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxybutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide (CID 23648351) is N-[(2S)-4-cyclohexyl-1-[[(2R,3R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxybutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[(2S)-4-cyclohexyl-1-[[(2R,3R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxybutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide?
The canonical SMILES for N-[(2S)-4-cyclohexyl-1-[[(2R,3R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxybutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@H](CN2CCc3cc(F)ccc32)[C@@H](C)OCc2ccccc2)c1.
What is the InChIKey of N-[(2S)-4-cyclohexyl-1-[[(2R,3R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxybutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide?
The InChIKey is CXYMWYIUDRQGTR-VCXVHRGASA-N. The full InChI is InChI=1S/C37H46FN3O4/c1-26(45-25-28-12-7-4-8-13-28)34(24-41-21-20-29-22-31(38)17-19-35(29)41)40-37(43)33(18-16-27-10-5-3-6-11-27)39-36(42)30-14-9-15-32(23-30)44-2/h4,7-9,12-15,17,19,22-23,26-27,33-34H,3,5-6,10-11,16,18,20-21,24-25H2,1-2H3,(H,39,42)(H,40,43)/t26-,33+,34-/m1/s1.
What are the key properties of N-[(2S)-4-cyclohexyl-1-[[(2R,3R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxybutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide?
N-[(2S)-4-cyclohexyl-1-[[(2R,3R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxybutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide has a molecular weight of 615.79 g/mol, XLogP of 6.45, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-cyclohexyl-1-[[(2R,3R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxybutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 23648351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).