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

C31H42FN3O5 — CID 69196088

IUPACtert-butyl 4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate
SMILESCOc1cccc(C(=O)N[C@@H](CC(C)(C)C)C(=O)NC(CC(=O)OC(C)(C)C)CN2CCc3cc(F)ccc32)c1
InChIInChI=1S/C31H42FN3O5/c1-30(2,3)18-25(34-28(37)21-9-8-10-24(16-21)39-7)29(38)33-23(17-27(36)40-31(4,5)6)19-35-14-13-20-15-22(32)11-12-26(20)35/h8-12,15-16,23,25H,13-14,17-19H2,1-7H3,(H,33,38)(H,34,37)/t23?,25-/m0/s1
InChIKeyIXYFEMMGESKNTK-YNMFNDETSA-N
MW555.69 g/mol
LogP4.65
Rot. Bonds10

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

tert-butyl 4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate (PubChem CID 69196088) has the molecular formula C31H42FN3O5 and a molecular weight of 555.69 g/mol. Its IUPAC name is tert-butyl 4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate
PubChem CID69196088
Molecular FormulaC31H42FN3O5
Molecular Weight555.69 g/mol
Exact Mass555.31
IUPAC Nametert-butyl 4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate
SMILESCOc1cccc(C(=O)N[C@@H](CC(C)(C)C)C(=O)NC(CC(=O)OC(C)(C)C)CN2CCc3cc(F)ccc32)c1
InChIInChI=1S/C31H42FN3O5/c1-30(2,3)18-25(34-28(37)21-9-8-10-24(16-21)39-7)29(38)33-23(17-27(36)40-31(4,5)6)19-35-14-13-20-15-22(32)11-12-26(20)35/h8-12,15-16,23,25H,13-14,17-19H2,1-7H3,(H,33,38)(H,34,37)/t23?,25-/m0/s1
InChIKeyIXYFEMMGESKNTK-YNMFNDETSA-N
XLogP4.65
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.69
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-1-[[(2S)-1-cyano-3-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide
CID 69195734
(3S)-3-[[(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid
CID 69194247
N-[(2S)-3-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide
CID 69195896
(3S)-3-[[4,4-dimethyl-2-[(3-methylphenyl)sulfonylamino]pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid
CID 69195006
tert-butyl N-[(2S)-1-fluoro-3-(6-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate
CID 170603919
(2S)-2-amino-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]-4,4-dimethylpentanamide
CID 86596746
3-methoxy-N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]benzamide
CID 94198349
[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl] N-[(2S)-1-(benzimidazol-1-yl)-4,4-dimethylpentan-2-yl]carbamate
CID 91115132
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-3-methoxybenzamide
CID 3624480
N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-methoxybenzamide
CID 6723842
N-[(2S)-3-(3-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
CID 69194065
N-[(2S)-3-(4-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
CID 69194741

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate?
The IUPAC name of tert-butyl 4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate (CID 69196088) is tert-butyl 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 tert-butyl 4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate?
The canonical SMILES for tert-butyl 4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate is COc1cccc(C(=O)N[C@@H](CC(C)(C)C)C(=O)NC(CC(=O)OC(C)(C)C)CN2CCc3cc(F)ccc32)c1.
What is the InChIKey of tert-butyl 4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate?
The InChIKey is IXYFEMMGESKNTK-YNMFNDETSA-N. The full InChI is InChI=1S/C31H42FN3O5/c1-30(2,3)18-25(34-28(37)21-9-8-10-24(16-21)39-7)29(38)33-23(17-27(36)40-31(4,5)6)19-35-14-13-20-15-22(32)11-12-26(20)35/h8-12,15-16,23,25H,13-14,17-19H2,1-7H3,(H,33,38)(H,34,37)/t23?,25-/m0/s1.
What are the key properties of tert-butyl 4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate?
tert-butyl 4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate has a molecular weight of 555.69 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate is sourced from PubChem (CID 69196088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).