benzyl (3S)-3-[[(2S)-4-cyclohexyl-2-[(3-methoxybenzoyl)amino]butanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate

C37H44FN3O5 — CID 11456379

IUPACbenzyl (3S)-3-[[(2S)-4-cyclohexyl-2-[(3-methoxybenzoyl)amino]butanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate
SMILESCOc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CC(=O)OCc2ccccc2)CN2CCc3cc(F)ccc32)c1
InChIInChI=1S/C37H44FN3O5/c1-45-32-14-8-13-29(22-32)36(43)40-33(17-15-26-9-4-2-5-10-26)37(44)39-31(23-35(42)46-25-27-11-6-3-7-12-27)24-41-20-19-28-21-30(38)16-18-34(28)41/h3,6-8,11-14,16,18,21-22,26,31,33H,2,4-5,9-10,15,17,19-20,23-25H2,1H3,(H,39,44)(H,40,43)/t31-,33-/m0/s1
InChIKeyGPMLCNUTCIRRIV-WEZIJMHWSA-N
MW629.77 g/mol
LogP5.97
Rot. Bonds14

About benzyl (3S)-3-[[(2S)-4-cyclohexyl-2-[(3-methoxybenzoyl)amino]butanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate

benzyl (3S)-3-[[(2S)-4-cyclohexyl-2-[(3-methoxybenzoyl)amino]butanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate (PubChem CID 11456379) has the molecular formula C37H44FN3O5 and a molecular weight of 629.77 g/mol. Its IUPAC name is benzyl (3S)-3-[[(2S)-4-cyclohexyl-2-[(3-methoxybenzoyl)amino]butanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-[[(2S)-4-cyclohexyl-2-[(3-methoxybenzoyl)amino]butanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate
PubChem CID11456379
Molecular FormulaC37H44FN3O5
Molecular Weight629.77 g/mol
Exact Mass629.33
IUPAC Namebenzyl (3S)-3-[[(2S)-4-cyclohexyl-2-[(3-methoxybenzoyl)amino]butanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate
SMILESCOc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CC(=O)OCc2ccccc2)CN2CCc3cc(F)ccc32)c1
InChIInChI=1S/C37H44FN3O5/c1-45-32-14-8-13-29(22-32)36(43)40-33(17-15-26-9-4-2-5-10-26)37(44)39-31(23-35(42)46-25-27-11-6-3-7-12-27)24-41-20-19-28-21-30(38)16-18-34(28)41/h3,6-8,11-14,16,18,21-22,26,31,33H,2,4-5,9-10,15,17,19-20,23-25H2,1H3,(H,39,44)(H,40,43)/t31-,33-/m0/s1
InChIKeyGPMLCNUTCIRRIV-WEZIJMHWSA-N
XLogP5.97
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.77
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl (3S)-3-[[(2S)-4-cyclohexyl-2-[(3-methoxybenzoyl)amino]butanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[[(2S)-4-cyclohexyl-2-[(3-methoxybenzoyl)amino]butanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate?
The IUPAC name of benzyl (3S)-3-[[(2S)-4-cyclohexyl-2-[(3-methoxybenzoyl)amino]butanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate (CID 11456379) is benzyl (3S)-3-[[(2S)-4-cyclohexyl-2-[(3-methoxybenzoyl)amino]butanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate.
What is the SMILES notation for benzyl (3S)-3-[[(2S)-4-cyclohexyl-2-[(3-methoxybenzoyl)amino]butanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate?
The canonical SMILES for benzyl (3S)-3-[[(2S)-4-cyclohexyl-2-[(3-methoxybenzoyl)amino]butanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate is COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CC(=O)OCc2ccccc2)CN2CCc3cc(F)ccc32)c1.
What is the InChIKey of benzyl (3S)-3-[[(2S)-4-cyclohexyl-2-[(3-methoxybenzoyl)amino]butanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate?
The InChIKey is GPMLCNUTCIRRIV-WEZIJMHWSA-N. The full InChI is InChI=1S/C37H44FN3O5/c1-45-32-14-8-13-29(22-32)36(43)40-33(17-15-26-9-4-2-5-10-26)37(44)39-31(23-35(42)46-25-27-11-6-3-7-12-27)24-41-20-19-28-21-30(38)16-18-34(28)41/h3,6-8,11-14,16,18,21-22,26,31,33H,2,4-5,9-10,15,17,19-20,23-25H2,1H3,(H,39,44)(H,40,43)/t31-,33-/m0/s1.
What are the key properties of benzyl (3S)-3-[[(2S)-4-cyclohexyl-2-[(3-methoxybenzoyl)amino]butanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate?
benzyl (3S)-3-[[(2S)-4-cyclohexyl-2-[(3-methoxybenzoyl)amino]butanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate has a molecular weight of 629.77 g/mol, XLogP of 5.97, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[[(2S)-4-cyclohexyl-2-[(3-methoxybenzoyl)amino]butanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate is sourced from PubChem (CID 11456379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).