[2-[(1S,7aR)-5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] (Z)-3-[2-[(2-amino-3-methylbutanoyl)amino]-5-fluorophenyl]-2-methylprop-2-enoate

C35H45FN2O7 — CID 170739857

IUPAC[2-[(1S,7aR)-5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] (Z)-3-[2-[(2-amino-3-methylbutanoyl)amino]-5-fluorophenyl]-2-methylprop-2-enoate
SMILESCCC1=CC(=O)C=CC1(C)C1CC2CC[C@H](C(=O)COC(=O)/C(C)=C\c3cc(F)ccc3NC(=O)C(N)C(C)C)[C@@]2(O)CC1O
InChIInChI=1S/C35H45FN2O7/c1-6-22-15-25(39)11-12-34(22,5)27-16-23-7-9-26(35(23,44)17-29(27)40)30(41)18-45-33(43)20(4)13-21-14-24(36)8-10-28(21)38-32(42)31(37)19(2)3/h8,10-15,19,23,26-27,29,31,40,44H,6-7,9,16-18,37H2,1-5H3,(H,38,42)/b20-13-/t23?,26-,27?,29?,31?,34?,35-/m1/s1
InChIKeyMWDNFFNSDXRBCJ-GQYKXVNDSA-N
MW624.75 g/mol
LogP4.27
Rot. Bonds10

About [2-[(1S,7aR)-5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] (Z)-3-[2-[(2-amino-3-methylbutanoyl)amino]-5-fluorophenyl]-2-methylprop-2-enoate

[2-[(1S,7aR)-5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] (Z)-3-[2-[(2-amino-3-methylbutanoyl)amino]-5-fluorophenyl]-2-methylprop-2-enoate (PubChem CID 170739857) has the molecular formula C35H45FN2O7 and a molecular weight of 624.75 g/mol. Its IUPAC name is [2-[(1S,7aR)-5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] (Z)-3-[2-[(2-amino-3-methylbutanoyl)amino]-5-fluorophenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[(1S,7aR)-5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] (Z)-3-[2-[(2-amino-3-methylbutanoyl)amino]-5-fluorophenyl]-2-methylprop-2-enoate
PubChem CID170739857
Molecular FormulaC35H45FN2O7
Molecular Weight624.75 g/mol
Exact Mass624.32
IUPAC Name[2-[(1S,7aR)-5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] (Z)-3-[2-[(2-amino-3-methylbutanoyl)amino]-5-fluorophenyl]-2-methylprop-2-enoate
SMILESCCC1=CC(=O)C=CC1(C)C1CC2CC[C@H](C(=O)COC(=O)/C(C)=C\c3cc(F)ccc3NC(=O)C(N)C(C)C)[C@@]2(O)CC1O
InChIInChI=1S/C35H45FN2O7/c1-6-22-15-25(39)11-12-34(22,5)27-16-23-7-9-26(35(23,44)17-29(27)40)30(41)18-45-33(43)20(4)13-21-14-24(36)8-10-28(21)38-32(42)31(37)19(2)3/h8,10-15,19,23,26-27,29,31,40,44H,6-7,9,16-18,37H2,1-5H3,(H,38,42)/b20-13-/t23?,26-,27?,29?,31?,34?,35-/m1/s1
InChIKeyMWDNFFNSDXRBCJ-GQYKXVNDSA-N
XLogP4.27
TPSA156.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.75
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[(1S,7aR)-5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] (Z)-3-[2-[(2-amino-3-methylbutanoyl)amino]-5-fluorophenyl]-2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(1S,7aR)-5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] (Z)-3-[2-[(2-amino-3-methylbutanoyl)amino]-5-fluorophenyl]-2-methylprop-2-enoate?
The IUPAC name of [2-[(1S,7aR)-5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] (Z)-3-[2-[(2-amino-3-methylbutanoyl)amino]-5-fluorophenyl]-2-methylprop-2-enoate (CID 170739857) is [2-[(1S,7aR)-5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] (Z)-3-[2-[(2-amino-3-methylbutanoyl)amino]-5-fluorophenyl]-2-methylprop-2-enoate.
What is the SMILES notation for [2-[(1S,7aR)-5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] (Z)-3-[2-[(2-amino-3-methylbutanoyl)amino]-5-fluorophenyl]-2-methylprop-2-enoate?
The canonical SMILES for [2-[(1S,7aR)-5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] (Z)-3-[2-[(2-amino-3-methylbutanoyl)amino]-5-fluorophenyl]-2-methylprop-2-enoate is CCC1=CC(=O)C=CC1(C)C1CC2CC[C@H](C(=O)COC(=O)/C(C)=C\c3cc(F)ccc3NC(=O)C(N)C(C)C)[C@@]2(O)CC1O.
What is the InChIKey of [2-[(1S,7aR)-5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] (Z)-3-[2-[(2-amino-3-methylbutanoyl)amino]-5-fluorophenyl]-2-methylprop-2-enoate?
The InChIKey is MWDNFFNSDXRBCJ-GQYKXVNDSA-N. The full InChI is InChI=1S/C35H45FN2O7/c1-6-22-15-25(39)11-12-34(22,5)27-16-23-7-9-26(35(23,44)17-29(27)40)30(41)18-45-33(43)20(4)13-21-14-24(36)8-10-28(21)38-32(42)31(37)19(2)3/h8,10-15,19,23,26-27,29,31,40,44H,6-7,9,16-18,37H2,1-5H3,(H,38,42)/b20-13-/t23?,26-,27?,29?,31?,34?,35-/m1/s1.
What are the key properties of [2-[(1S,7aR)-5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] (Z)-3-[2-[(2-amino-3-methylbutanoyl)amino]-5-fluorophenyl]-2-methylprop-2-enoate?
[2-[(1S,7aR)-5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] (Z)-3-[2-[(2-amino-3-methylbutanoyl)amino]-5-fluorophenyl]-2-methylprop-2-enoate has a molecular weight of 624.75 g/mol, XLogP of 4.27, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,7aR)-5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] (Z)-3-[2-[(2-amino-3-methylbutanoyl)amino]-5-fluorophenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 170739857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).