ethyl (Z,4S)-4-[[(1S,3R,4S)-2-[(2R)-3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-2-fluoro-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

C31H45F3N4O7 — CID 175856035

IUPACethyl (Z,4S)-4-[[(1S,3R,4S)-2-[(2R)-3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-2-fluoro-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C(F)=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1[C@@H]2CC[C@@H](CC2(F)F)N1C(=O)[C@@H](CC1CCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H45F3N4O7/c1-5-44-28(42)22(32)15-19(14-18-11-12-35-25(18)39)36-26(40)24-21-10-9-20(16-31(21,33)34)38(24)27(41)23(13-17-7-6-8-17)37-29(43)45-30(2,3)4/h15,17-21,23-24H,5-14,16H2,1-4H3,(H,35,39)(H,36,40)(H,37,43)/b22-15-/t18-,19-,20-,21-,23+,24+/m0/s1
InChIKeyOKMRYLVOCODUAY-DHIVYMCNSA-N
MW642.72 g/mol
LogP3.51
Rot. Bonds11

About ethyl (Z,4S)-4-[[(1S,3R,4S)-2-[(2R)-3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-2-fluoro-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

ethyl (Z,4S)-4-[[(1S,3R,4S)-2-[(2R)-3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-2-fluoro-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 175856035) has the molecular formula C31H45F3N4O7 and a molecular weight of 642.72 g/mol. Its IUPAC name is ethyl (Z,4S)-4-[[(1S,3R,4S)-2-[(2R)-3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-2-fluoro-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (Z,4S)-4-[[(1S,3R,4S)-2-[(2R)-3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-2-fluoro-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
PubChem CID175856035
Molecular FormulaC31H45F3N4O7
Molecular Weight642.72 g/mol
Exact Mass642.32
IUPAC Nameethyl (Z,4S)-4-[[(1S,3R,4S)-2-[(2R)-3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-2-fluoro-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C(F)=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1[C@@H]2CC[C@@H](CC2(F)F)N1C(=O)[C@@H](CC1CCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H45F3N4O7/c1-5-44-28(42)22(32)15-19(14-18-11-12-35-25(18)39)36-26(40)24-21-10-9-20(16-31(21,33)34)38(24)27(41)23(13-17-7-6-8-17)37-29(43)45-30(2,3)4/h15,17-21,23-24H,5-14,16H2,1-4H3,(H,35,39)(H,36,40)(H,37,43)/b22-15-/t18-,19-,20-,21-,23+,24+/m0/s1
InChIKeyOKMRYLVOCODUAY-DHIVYMCNSA-N
XLogP3.51
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.72
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (Z,4S)-4-[[(1S,3R,4S)-2-[(2R)-3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-2-fluoro-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate
CID 175856051
methyl 2-[[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175458211
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;methane
CID 157472085
ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 142046248
tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamate
CID 162695922
2-[[3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid
CID 175458087
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid
CID 91506525
tert-butyl N-[4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]carbamate;ethane
CID 168941896
ethyl (E,4S)-4-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 71101291
tert-butyl N-[1-amino-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]carbamate
CID 167238360
tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(1,1,3,3-tetrafluoropropan-2-yloxy)butan-2-yl]carbamate
CID 166170476
tert-butyl N-[3-cyclobutyl-1-(dimethylamino)-1-oxopropan-2-yl]carbamate
CID 58987170

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,4S)-4-[[(1S,3R,4S)-2-[(2R)-3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-2-fluoro-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The IUPAC name of ethyl (Z,4S)-4-[[(1S,3R,4S)-2-[(2R)-3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-2-fluoro-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 175856035) is ethyl (Z,4S)-4-[[(1S,3R,4S)-2-[(2R)-3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-2-fluoro-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.
What is the SMILES notation for ethyl (Z,4S)-4-[[(1S,3R,4S)-2-[(2R)-3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-2-fluoro-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The canonical SMILES for ethyl (Z,4S)-4-[[(1S,3R,4S)-2-[(2R)-3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-2-fluoro-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is CCOC(=O)/C(F)=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1[C@@H]2CC[C@@H](CC2(F)F)N1C(=O)[C@@H](CC1CCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (Z,4S)-4-[[(1S,3R,4S)-2-[(2R)-3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-2-fluoro-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The InChIKey is OKMRYLVOCODUAY-DHIVYMCNSA-N. The full InChI is InChI=1S/C31H45F3N4O7/c1-5-44-28(42)22(32)15-19(14-18-11-12-35-25(18)39)36-26(40)24-21-10-9-20(16-31(21,33)34)38(24)27(41)23(13-17-7-6-8-17)37-29(43)45-30(2,3)4/h15,17-21,23-24H,5-14,16H2,1-4H3,(H,35,39)(H,36,40)(H,37,43)/b22-15-/t18-,19-,20-,21-,23+,24+/m0/s1.
What are the key properties of ethyl (Z,4S)-4-[[(1S,3R,4S)-2-[(2R)-3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-2-fluoro-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
ethyl (Z,4S)-4-[[(1S,3R,4S)-2-[(2R)-3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-2-fluoro-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 642.72 g/mol, XLogP of 3.51, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,4S)-4-[[(1S,3R,4S)-2-[(2R)-3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-2-fluoro-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 175856035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).