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

C30H38FN3O5 — CID 11249688

IUPAC(3S)-3-[[(2S)-4-cyclohexyl-2-[(3-methoxybenzoyl)amino]butanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid
SMILESCOc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CC(=O)O)CN2CCc3cc(F)ccc32)c1
InChIInChI=1S/C30H38FN3O5/c1-39-25-9-5-8-22(17-25)29(37)33-26(12-10-20-6-3-2-4-7-20)30(38)32-24(18-28(35)36)19-34-15-14-21-16-23(31)11-13-27(21)34/h5,8-9,11,13,16-17,20,24,26H,2-4,6-7,10,12,14-15,18-19H2,1H3,(H,32,38)(H,33,37)(H,35,36)/t24-,26-/m0/s1
InChIKeyFDENHLZVJJPOHM-AHWVRZQESA-N
MW539.65 g/mol
LogP4.32
Rot. Bonds12

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

(3S)-3-[[(2S)-4-cyclohexyl-2-[(3-methoxybenzoyl)amino]butanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid (PubChem CID 11249688) has the molecular formula C30H38FN3O5 and a molecular weight of 539.65 g/mol. Its IUPAC name is (3S)-3-[[(2S)-4-cyclohexyl-2-[(3-methoxybenzoyl)amino]butanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-4-cyclohexyl-2-[(3-methoxybenzoyl)amino]butanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid
PubChem CID11249688
Molecular FormulaC30H38FN3O5
Molecular Weight539.65 g/mol
Exact Mass539.28
IUPAC Name(3S)-3-[[(2S)-4-cyclohexyl-2-[(3-methoxybenzoyl)amino]butanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid
SMILESCOc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CC(=O)O)CN2CCc3cc(F)ccc32)c1
InChIInChI=1S/C30H38FN3O5/c1-39-25-9-5-8-22(17-25)29(37)33-26(12-10-20-6-3-2-4-7-20)30(38)32-24(18-28(35)36)19-34-15-14-21-16-23(31)11-13-27(21)34/h5,8-9,11,13,16-17,20,24,26H,2-4,6-7,10,12,14-15,18-19H2,1H3,(H,32,38)(H,33,37)(H,35,36)/t24-,26-/m0/s1
InChIKeyFDENHLZVJJPOHM-AHWVRZQESA-N
XLogP4.32
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-4-cyclohexyl-2-[(3-methoxybenzoyl)amino]butanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid?
The IUPAC name of (3S)-3-[[(2S)-4-cyclohexyl-2-[(3-methoxybenzoyl)amino]butanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid (CID 11249688) is (3S)-3-[[(2S)-4-cyclohexyl-2-[(3-methoxybenzoyl)amino]butanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-4-cyclohexyl-2-[(3-methoxybenzoyl)amino]butanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-4-cyclohexyl-2-[(3-methoxybenzoyl)amino]butanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid is COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CC(=O)O)CN2CCc3cc(F)ccc32)c1.
What is the InChIKey of (3S)-3-[[(2S)-4-cyclohexyl-2-[(3-methoxybenzoyl)amino]butanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid?
The InChIKey is FDENHLZVJJPOHM-AHWVRZQESA-N. The full InChI is InChI=1S/C30H38FN3O5/c1-39-25-9-5-8-22(17-25)29(37)33-26(12-10-20-6-3-2-4-7-20)30(38)32-24(18-28(35)36)19-34-15-14-21-16-23(31)11-13-27(21)34/h5,8-9,11,13,16-17,20,24,26H,2-4,6-7,10,12,14-15,18-19H2,1H3,(H,32,38)(H,33,37)(H,35,36)/t24-,26-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-4-cyclohexyl-2-[(3-methoxybenzoyl)amino]butanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid?
(3S)-3-[[(2S)-4-cyclohexyl-2-[(3-methoxybenzoyl)amino]butanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid has a molecular weight of 539.65 g/mol, XLogP of 4.32, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-4-cyclohexyl-2-[(3-methoxybenzoyl)amino]butanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid is sourced from PubChem (CID 11249688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).