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

C33H41F4N3O8 — CID 138480219

IUPACtert-butyl (3S)-3-[[4-[2-(2-tert-butylanilino)-2-oxoacetyl]-1,4-oxazepane-6-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)C1COCCN(C(=O)C(=O)Nc2ccccc2C(C)(C)C)C1)C(O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C33H41F4N3O8/c1-32(2,3)19-9-7-8-10-22(19)38-30(44)31(45)40-11-12-46-16-18(15-40)29(43)39-23(14-25(42)48-33(4,5)6)24(41)17-47-28-26(36)20(34)13-21(35)27(28)37/h7-10,13,18,23-24,41H,11-12,14-17H2,1-6H3,(H,38,44)(H,39,43)/t18?,23-,24?/m0/s1
InChIKeyVVKSAXQUTRSBAO-IMBKEICKSA-N
MW683.70 g/mol
LogP3.61
Rot. Bonds9

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

tert-butyl (3S)-3-[[4-[2-(2-tert-butylanilino)-2-oxoacetyl]-1,4-oxazepane-6-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (PubChem CID 138480219) has the molecular formula C33H41F4N3O8 and a molecular weight of 683.70 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-(2-tert-butylanilino)-2-oxoacetyl]-1,4-oxazepane-6-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[2-(2-tert-butylanilino)-2-oxoacetyl]-1,4-oxazepane-6-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
PubChem CID138480219
Molecular FormulaC33H41F4N3O8
Molecular Weight683.70 g/mol
Exact Mass683.28
IUPAC Nametert-butyl (3S)-3-[[4-[2-(2-tert-butylanilino)-2-oxoacetyl]-1,4-oxazepane-6-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)C1COCCN(C(=O)C(=O)Nc2ccccc2C(C)(C)C)C1)C(O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C33H41F4N3O8/c1-32(2,3)19-9-7-8-10-22(19)38-30(44)31(45)40-11-12-46-16-18(15-40)29(43)39-23(14-25(42)48-33(4,5)6)24(41)17-47-28-26(36)20(34)13-21(35)27(28)37/h7-10,13,18,23-24,41H,11-12,14-17H2,1-6H3,(H,38,44)(H,39,43)/t18?,23-,24?/m0/s1
InChIKeyVVKSAXQUTRSBAO-IMBKEICKSA-N
XLogP3.61
TPSA143.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.70
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-[[2-(2-tert-butylanilino)-2-oxoacetyl]amino]propanoylamino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 138108803
3-[[(6R)-4-[2-(2-chloroanilino)-2-oxoacetyl]-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480267
(3S)-3-[[(6R)-4-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 157260315
(4S)-4-[[(3S)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid
CID 138617100
(3S)-3-[[(2R)-4-[2-(2-tert-butylanilino)-2-oxoacetyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480160
prop-2-enyl (3S)-3-[[(3R)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-4-oxo-5-(2,3,5-trifluoro-6-methylphenoxy)pentanoate
CID 138480314
3-[[(6R)-4-oxaldehydoyl-1,4-oxazepane-6-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480153
(3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-[2,3,5-trifluoro-6-[(E)-pent-1-enyl]phenoxy]pentanoic acid
CID 145399365
tert-butyl (3S)-3-[[4-[[3-(2-tert-butylphenyl)-2-oxopropanoyl]amino]cyclohexanecarbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 159229247
tert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;tert-butyl (3S)-3-[[1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;3-(2-tert-butylphenyl)-2-oxopropanoic acid;1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid;methyl 1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid
CID 158176002
(3S)-3-[[(2R)-4-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 159728870
(3S)-3-[[1-[2-(4-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480119

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[2-(2-tert-butylanilino)-2-oxoacetyl]-1,4-oxazepane-6-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The IUPAC name of tert-butyl (3S)-3-[[4-[2-(2-tert-butylanilino)-2-oxoacetyl]-1,4-oxazepane-6-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (CID 138480219) is tert-butyl (3S)-3-[[4-[2-(2-tert-butylanilino)-2-oxoacetyl]-1,4-oxazepane-6-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-[2-(2-tert-butylanilino)-2-oxoacetyl]-1,4-oxazepane-6-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The canonical SMILES for tert-butyl (3S)-3-[[4-[2-(2-tert-butylanilino)-2-oxoacetyl]-1,4-oxazepane-6-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is CC(C)(C)OC(=O)C[C@H](NC(=O)C1COCCN(C(=O)C(=O)Nc2ccccc2C(C)(C)C)C1)C(O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of tert-butyl (3S)-3-[[4-[2-(2-tert-butylanilino)-2-oxoacetyl]-1,4-oxazepane-6-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The InChIKey is VVKSAXQUTRSBAO-IMBKEICKSA-N. The full InChI is InChI=1S/C33H41F4N3O8/c1-32(2,3)19-9-7-8-10-22(19)38-30(44)31(45)40-11-12-46-16-18(15-40)29(43)39-23(14-25(42)48-33(4,5)6)24(41)17-47-28-26(36)20(34)13-21(35)27(28)37/h7-10,13,18,23-24,41H,11-12,14-17H2,1-6H3,(H,38,44)(H,39,43)/t18?,23-,24?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[2-(2-tert-butylanilino)-2-oxoacetyl]-1,4-oxazepane-6-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
tert-butyl (3S)-3-[[4-[2-(2-tert-butylanilino)-2-oxoacetyl]-1,4-oxazepane-6-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate has a molecular weight of 683.70 g/mol, XLogP of 3.61, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[2-(2-tert-butylanilino)-2-oxoacetyl]-1,4-oxazepane-6-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is sourced from PubChem (CID 138480219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).