(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

C30H32F4N2O8 — CID 157260315

IUPAC(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
SMILESCC(C)(C)c1ccccc1CC(=O)C(=O)N1CCOC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C1
InChIInChI=1S/C30H32F4N2O8/c1-30(2,3)18-7-5-4-6-16(18)10-22(37)29(42)36-8-9-43-14-17(13-36)28(41)35-21(12-24(39)40)23(38)15-44-27-25(33)19(31)11-20(32)26(27)34/h4-7,11,17,21H,8-10,12-15H2,1-3H3,(H,35,41)(H,39,40)/t17-,21+/m1/s1
InChIKeyOSPZWOGOTAUCAB-UTKZUKDTSA-N
MW624.58 g/mol
LogP2.73
Rot. Bonds11

About (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

(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 (PubChem CID 157260315) has the molecular formula C30H32F4N2O8 and a molecular weight of 624.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157260315
Molecular FormulaC30H32F4N2O8
Molecular Weight624.58 g/mol
Exact Mass624.21
IUPAC Name(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
SMILESCC(C)(C)c1ccccc1CC(=O)C(=O)N1CCOC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C1
InChIInChI=1S/C30H32F4N2O8/c1-30(2,3)18-7-5-4-6-16(18)10-22(37)29(42)36-8-9-43-14-17(13-36)28(41)35-21(12-24(39)40)23(38)15-44-27-25(33)19(31)11-20(32)26(27)34/h4-7,11,17,21H,8-10,12-15H2,1-3H3,(H,35,41)(H,39,40)/t17-,21+/m1/s1
InChIKeyOSPZWOGOTAUCAB-UTKZUKDTSA-N
XLogP2.73
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.58
LogP ≤ 52.73
H-Bond Donors ≤ 52
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)c1ccccc1CC(=O)C(=O)N1CCOC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C1.
What is the InChIKey of (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?
The InChIKey is OSPZWOGOTAUCAB-UTKZUKDTSA-N. The full InChI is InChI=1S/C30H32F4N2O8/c1-30(2,3)18-7-5-4-6-16(18)10-22(37)29(42)36-8-9-43-14-17(13-36)28(41)35-21(12-24(39)40)23(38)15-44-27-25(33)19(31)11-20(32)26(27)34/h4-7,11,17,21H,8-10,12-15H2,1-3H3,(H,35,41)(H,39,40)/t17-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 624.58 g/mol, XLogP of 2.73, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157260315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).