2-methylpropyl (3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

C33H41F4N3O7 — CID 138617085

IUPAC2-methylpropyl (3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
SMILESCC(C)COC(=O)C[C@H](NC(=O)C1CCN(C(=O)C(=O)Nc2ccccc2C(C)(C)C)CC1)C(O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C33H41F4N3O7/c1-18(2)16-46-26(42)15-24(25(41)17-47-29-27(36)21(34)14-22(35)28(29)37)39-30(43)19-10-12-40(13-11-19)32(45)31(44)38-23-9-7-6-8-20(23)33(3,4)5/h6-9,14,18-19,24-25,41H,10-13,15-17H2,1-5H3,(H,38,44)(H,39,43)/t24-,25?/m0/s1
InChIKeyBQJGVULCDVUWBJ-SKCDSABHSA-N
MW667.70 g/mol
LogP4.23
Rot. Bonds11

About 2-methylpropyl (3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

2-methylpropyl (3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (PubChem CID 138617085) has the molecular formula C33H41F4N3O7 and a molecular weight of 667.70 g/mol. Its IUPAC name is 2-methylpropyl (3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

Molecular Properties

Compound Name2-methylpropyl (3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
PubChem CID138617085
Molecular FormulaC33H41F4N3O7
Molecular Weight667.70 g/mol
Exact Mass667.29
IUPAC Name2-methylpropyl (3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
SMILESCC(C)COC(=O)C[C@H](NC(=O)C1CCN(C(=O)C(=O)Nc2ccccc2C(C)(C)C)CC1)C(O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C33H41F4N3O7/c1-18(2)16-46-26(42)15-24(25(41)17-47-29-27(36)21(34)14-22(35)28(29)37)39-30(43)19-10-12-40(13-11-19)32(45)31(44)38-23-9-7-6-8-20(23)33(3,4)5/h6-9,14,18-19,24-25,41H,10-13,15-17H2,1-5H3,(H,38,44)(H,39,43)/t24-,25?/m0/s1
InChIKeyBQJGVULCDVUWBJ-SKCDSABHSA-N
XLogP4.23
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.70
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The IUPAC name of 2-methylpropyl (3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (CID 138617085) is 2-methylpropyl (3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.
What is the SMILES notation for 2-methylpropyl (3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The canonical SMILES for 2-methylpropyl (3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is CC(C)COC(=O)C[C@H](NC(=O)C1CCN(C(=O)C(=O)Nc2ccccc2C(C)(C)C)CC1)C(O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 2-methylpropyl (3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The InChIKey is BQJGVULCDVUWBJ-SKCDSABHSA-N. The full InChI is InChI=1S/C33H41F4N3O7/c1-18(2)16-46-26(42)15-24(25(41)17-47-29-27(36)21(34)14-22(35)28(29)37)39-30(43)19-10-12-40(13-11-19)32(45)31(44)38-23-9-7-6-8-20(23)33(3,4)5/h6-9,14,18-19,24-25,41H,10-13,15-17H2,1-5H3,(H,38,44)(H,39,43)/t24-,25?/m0/s1.
What are the key properties of 2-methylpropyl (3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
2-methylpropyl (3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate has a molecular weight of 667.70 g/mol, XLogP of 4.23, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is sourced from PubChem (CID 138617085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).