ethyl (3S)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate

C29H38FN3O5 — CID 11635078

IUPACethyl (3S)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate
SMILESCCOC(=O)C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC(C)(C)C)NC(=O)c1cccc(OC)c1
InChIInChI=1S/C29H38FN3O5/c1-6-38-26(34)16-22(18-33-13-12-19-14-21(30)10-11-25(19)33)31-28(36)24(17-29(2,3)4)32-27(35)20-8-7-9-23(15-20)37-5/h7-11,14-15,22,24H,6,12-13,16-18H2,1-5H3,(H,31,36)(H,32,35)/t22-,24-/m0/s1
InChIKeyOZAFFYABJNEFEY-UPVQGACJSA-N
MW527.64 g/mol
LogP3.87
Rot. Bonds11

About ethyl (3S)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate

ethyl (3S)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate (PubChem CID 11635078) has the molecular formula C29H38FN3O5 and a molecular weight of 527.64 g/mol. Its IUPAC name is ethyl (3S)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl (3S)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate
PubChem CID11635078
Molecular FormulaC29H38FN3O5
Molecular Weight527.64 g/mol
Exact Mass527.28
IUPAC Nameethyl (3S)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate
SMILESCCOC(=O)C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC(C)(C)C)NC(=O)c1cccc(OC)c1
InChIInChI=1S/C29H38FN3O5/c1-6-38-26(34)16-22(18-33-13-12-19-14-21(30)10-11-25(19)33)31-28(36)24(17-29(2,3)4)32-27(35)20-8-7-9-23(15-20)37-5/h7-11,14-15,22,24H,6,12-13,16-18H2,1-5H3,(H,31,36)(H,32,35)/t22-,24-/m0/s1
InChIKeyOZAFFYABJNEFEY-UPVQGACJSA-N
XLogP3.87
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate?
The IUPAC name of ethyl (3S)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate (CID 11635078) is ethyl (3S)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate.
What is the SMILES notation for ethyl (3S)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate?
The canonical SMILES for ethyl (3S)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate is CCOC(=O)C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC(C)(C)C)NC(=O)c1cccc(OC)c1.
What is the InChIKey of ethyl (3S)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate?
The InChIKey is OZAFFYABJNEFEY-UPVQGACJSA-N. The full InChI is InChI=1S/C29H38FN3O5/c1-6-38-26(34)16-22(18-33-13-12-19-14-21(30)10-11-25(19)33)31-28(36)24(17-29(2,3)4)32-27(35)20-8-7-9-23(15-20)37-5/h7-11,14-15,22,24H,6,12-13,16-18H2,1-5H3,(H,31,36)(H,32,35)/t22-,24-/m0/s1.
What are the key properties of ethyl (3S)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate?
ethyl (3S)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate has a molecular weight of 527.64 g/mol, XLogP of 3.87, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate is sourced from PubChem (CID 11635078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).