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

C29H38FN3O4 — CID 23648352

IUPACN-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxypropan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CO)CN2CCc3cc(F)ccc32)c1
InChIInChI=1S/C29H38FN3O4/c1-37-25-9-5-8-22(17-25)28(35)32-26(12-10-20-6-3-2-4-7-20)29(36)31-24(19-34)18-33-15-14-21-16-23(30)11-13-27(21)33/h5,8-9,11,13,16-17,20,24,26,34H,2-4,6-7,10,12,14-15,18-19H2,1H3,(H,31,36)(H,32,35)/t24-,26+/m1/s1
InChIKeyMVXHEBDPHVJIEJ-RSXGOPAZSA-N
MW511.64 g/mol
LogP3.83
Rot. Bonds11

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

N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxypropan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide (PubChem CID 23648352) has the molecular formula C29H38FN3O4 and a molecular weight of 511.64 g/mol. Its IUPAC name is N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxypropan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxypropan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide
PubChem CID23648352
Molecular FormulaC29H38FN3O4
Molecular Weight511.64 g/mol
Exact Mass511.28
IUPAC NameN-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxypropan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CO)CN2CCc3cc(F)ccc32)c1
InChIInChI=1S/C29H38FN3O4/c1-37-25-9-5-8-22(17-25)28(35)32-26(12-10-20-6-3-2-4-7-20)29(36)31-24(19-34)18-33-15-14-21-16-23(30)11-13-27(21)33/h5,8-9,11,13,16-17,20,24,26,34H,2-4,6-7,10,12,14-15,18-19H2,1H3,(H,31,36)(H,32,35)/t24-,26+/m1/s1
InChIKeyMVXHEBDPHVJIEJ-RSXGOPAZSA-N
XLogP3.83
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxypropan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide?
The IUPAC name of N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxypropan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide (CID 23648352) is N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxypropan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxypropan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide?
The canonical SMILES for N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxypropan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CO)CN2CCc3cc(F)ccc32)c1.
What is the InChIKey of N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxypropan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide?
The InChIKey is MVXHEBDPHVJIEJ-RSXGOPAZSA-N. The full InChI is InChI=1S/C29H38FN3O4/c1-37-25-9-5-8-22(17-25)28(35)32-26(12-10-20-6-3-2-4-7-20)29(36)31-24(19-34)18-33-15-14-21-16-23(30)11-13-27(21)33/h5,8-9,11,13,16-17,20,24,26,34H,2-4,6-7,10,12,14-15,18-19H2,1H3,(H,31,36)(H,32,35)/t24-,26+/m1/s1.
What are the key properties of N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxypropan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide?
N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxypropan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide has a molecular weight of 511.64 g/mol, XLogP of 3.83, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-hydroxypropan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 23648352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).