tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate

C33H47FN5O6+ — CID 136950048

IUPACtert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CF)C1CCC(C(=O)[N+]2(c3ccc(-c4noc(=O)[nH]4)cc3)CC[C@@H](C3CCCCC3)[C@H]2C(N)=O)CC1
InChIInChI=1S/C33H46FN5O6/c1-33(2,3)44-31(42)36-26(19-34)21-9-11-23(12-10-21)30(41)39(24-15-13-22(14-16-24)29-37-32(43)45-38-29)18-17-25(27(39)28(35)40)20-7-5-4-6-8-20/h13-16,20-21,23,25-27H,4-12,17-19H2,1-3H3,(H3-,35,36,37,38,40,42,43)/p+1/t21?,23?,25-,26+,27-,39?/m0/s1
InChIKeyZJIITOMTHNYJBC-HSVWDBOMSA-O
MW628.77 g/mol
LogP4.99
Rot. Bonds8

About tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate

tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate (PubChem CID 136950048) has the molecular formula C33H47FN5O6+ and a molecular weight of 628.77 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate
PubChem CID136950048
Molecular FormulaC33H47FN5O6+
Molecular Weight628.77 g/mol
Exact Mass628.35
IUPAC Nametert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CF)C1CCC(C(=O)[N+]2(c3ccc(-c4noc(=O)[nH]4)cc3)CC[C@@H](C3CCCCC3)[C@H]2C(N)=O)CC1
InChIInChI=1S/C33H46FN5O6/c1-33(2,3)44-31(42)36-26(19-34)21-9-11-23(12-10-21)30(41)39(24-15-13-22(14-16-24)29-37-32(43)45-38-29)18-17-25(27(39)28(35)40)20-7-5-4-6-8-20/h13-16,20-21,23,25-27H,4-12,17-19H2,1-3H3,(H3-,35,36,37,38,40,42,43)/p+1/t21?,23?,25-,26+,27-,39?/m0/s1
InChIKeyZJIITOMTHNYJBC-HSVWDBOMSA-O
XLogP4.99
TPSA157.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.77
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate (CID 136950048) is tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate is CC(C)(C)OC(=O)N[C@H](CF)C1CCC(C(=O)[N+]2(c3ccc(-c4noc(=O)[nH]4)cc3)CC[C@@H](C3CCCCC3)[C@H]2C(N)=O)CC1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate?
The InChIKey is ZJIITOMTHNYJBC-HSVWDBOMSA-O. The full InChI is InChI=1S/C33H46FN5O6/c1-33(2,3)44-31(42)36-26(19-34)21-9-11-23(12-10-21)30(41)39(24-15-13-22(14-16-24)29-37-32(43)45-38-29)18-17-25(27(39)28(35)40)20-7-5-4-6-8-20/h13-16,20-21,23,25-27H,4-12,17-19H2,1-3H3,(H3-,35,36,37,38,40,42,43)/p+1/t21?,23?,25-,26+,27-,39?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate?
tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate has a molecular weight of 628.77 g/mol, XLogP of 4.99, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate is sourced from PubChem (CID 136950048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).