2-[4-[[N-[[4-[2-carbamoyl-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide

C56H68FN7O4 — CID 87134807

IUPAC2-[4-[[N-[[4-[2-carbamoyl-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide
SMILESCCN(C(C)C)[C@@H](C(=O)N1CCCC1(C(N)=O)c1ccc(CN(Cc2ccc(C3(C(N)=O)CCCN3C(=O)[C@@H](c3ccccc3)N(CC)C(C)C)cc2)c2ccc(F)cc2)cc1)c1ccccc1
InChIInChI=1S/C56H68FN7O4/c1-7-61(39(3)4)49(43-17-11-9-12-18-43)51(65)63-35-15-33-55(63,53(58)67)45-25-21-41(22-26-45)37-60(48-31-29-47(57)30-32-48)38-42-23-27-46(28-24-42)56(54(59)68)34-16-36-64(56)52(66)50(62(8-2)40(5)6)44-19-13-10-14-20-44/h9-14,17-32,39-40,49-50H,7-8,15-16,33-38H2,1-6H3,(H2,58,67)(H2,59,68)/t49-,50-,55?,56?/m1/s1
InChIKeyBFQGULMVMFYFLX-FMAMVMBSSA-N
MW922.20 g/mol
LogP8.58
Rot. Bonds19

About 2-[4-[[N-[[4-[2-carbamoyl-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide

2-[4-[[N-[[4-[2-carbamoyl-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide (PubChem CID 87134807) has the molecular formula C56H68FN7O4 and a molecular weight of 922.20 g/mol. Its IUPAC name is 2-[4-[[N-[[4-[2-carbamoyl-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name2-[4-[[N-[[4-[2-carbamoyl-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide
PubChem CID87134807
Molecular FormulaC56H68FN7O4
Molecular Weight922.20 g/mol
Exact Mass921.53
IUPAC Name2-[4-[[N-[[4-[2-carbamoyl-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide
SMILESCCN(C(C)C)[C@@H](C(=O)N1CCCC1(C(N)=O)c1ccc(CN(Cc2ccc(C3(C(N)=O)CCCN3C(=O)[C@@H](c3ccccc3)N(CC)C(C)C)cc2)c2ccc(F)cc2)cc1)c1ccccc1
InChIInChI=1S/C56H68FN7O4/c1-7-61(39(3)4)49(43-17-11-9-12-18-43)51(65)63-35-15-33-55(63,53(58)67)45-25-21-41(22-26-45)37-60(48-31-29-47(57)30-32-48)38-42-23-27-46(28-24-42)56(54(59)68)34-16-36-64(56)52(66)50(62(8-2)40(5)6)44-19-13-10-14-20-44/h9-14,17-32,39-40,49-50H,7-8,15-16,33-38H2,1-6H3,(H2,58,67)(H2,59,68)/t49-,50-,55?,56?/m1/s1
InChIKeyBFQGULMVMFYFLX-FMAMVMBSSA-N
XLogP8.58
TPSA136.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.20
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[N-[[4-[2-carbamoyl-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[N-[[4-[2-carbamoyl-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide?
The IUPAC name of 2-[4-[[N-[[4-[2-carbamoyl-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide (CID 87134807) is 2-[4-[[N-[[4-[2-carbamoyl-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 2-[4-[[N-[[4-[2-carbamoyl-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 2-[4-[[N-[[4-[2-carbamoyl-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide is CCN(C(C)C)[C@@H](C(=O)N1CCCC1(C(N)=O)c1ccc(CN(Cc2ccc(C3(C(N)=O)CCCN3C(=O)[C@@H](c3ccccc3)N(CC)C(C)C)cc2)c2ccc(F)cc2)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[[N-[[4-[2-carbamoyl-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide?
The InChIKey is BFQGULMVMFYFLX-FMAMVMBSSA-N. The full InChI is InChI=1S/C56H68FN7O4/c1-7-61(39(3)4)49(43-17-11-9-12-18-43)51(65)63-35-15-33-55(63,53(58)67)45-25-21-41(22-26-45)37-60(48-31-29-47(57)30-32-48)38-42-23-27-46(28-24-42)56(54(59)68)34-16-36-64(56)52(66)50(62(8-2)40(5)6)44-19-13-10-14-20-44/h9-14,17-32,39-40,49-50H,7-8,15-16,33-38H2,1-6H3,(H2,58,67)(H2,59,68)/t49-,50-,55?,56?/m1/s1.
What are the key properties of 2-[4-[[N-[[4-[2-carbamoyl-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide?
2-[4-[[N-[[4-[2-carbamoyl-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide has a molecular weight of 922.20 g/mol, XLogP of 8.58, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[N-[[4-[2-carbamoyl-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]-1-[(2R)-2-[ethyl(propan-2-yl)amino]-2-phenylacetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 87134807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).