(2S)-N-[4-[[4-fluoro-N-[[4-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carboxamide

C54H60FN7O4 — CID 59540099

IUPAC(2S)-N-[4-[[4-fluoro-N-[[4-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N3CCCC3)cc2)c2ccc(F)cc2)cc1)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)N1CCCC1
InChIInChI=1S/C54H60FN7O4/c55-43-23-29-46(30-24-43)60(37-39-19-25-44(26-20-39)56-51(63)47-17-11-35-61(47)53(65)49(58-31-7-8-32-58)41-13-3-1-4-14-41)38-40-21-27-45(28-22-40)57-52(64)48-18-12-36-62(48)54(66)50(59-33-9-10-34-59)42-15-5-2-6-16-42/h1-6,13-16,19-30,47-50H,7-12,17-18,31-38H2,(H,56,63)(H,57,64)/t47-,48-,49+,50+/m0/s1
InChIKeyIMXUPABIGZMCGC-NDQIPAMZSA-N
MW890.12 g/mol
LogP8.57
Rot. Bonds15

About (2S)-N-[4-[[4-fluoro-N-[[4-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carboxamide

(2S)-N-[4-[[4-fluoro-N-[[4-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carboxamide (PubChem CID 59540099) has the molecular formula C54H60FN7O4 and a molecular weight of 890.12 g/mol. Its IUPAC name is (2S)-N-[4-[[4-fluoro-N-[[4-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[[4-fluoro-N-[[4-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carboxamide
PubChem CID59540099
Molecular FormulaC54H60FN7O4
Molecular Weight890.12 g/mol
Exact Mass889.47
IUPAC Name(2S)-N-[4-[[4-fluoro-N-[[4-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N3CCCC3)cc2)c2ccc(F)cc2)cc1)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)N1CCCC1
InChIInChI=1S/C54H60FN7O4/c55-43-23-29-46(30-24-43)60(37-39-19-25-44(26-20-39)56-51(63)47-17-11-35-61(47)53(65)49(58-31-7-8-32-58)41-13-3-1-4-14-41)38-40-21-27-45(28-22-40)57-52(64)48-18-12-36-62(48)54(66)50(59-33-9-10-34-59)42-15-5-2-6-16-42/h1-6,13-16,19-30,47-50H,7-12,17-18,31-38H2,(H,56,63)(H,57,64)/t47-,48-,49+,50+/m0/s1
InChIKeyIMXUPABIGZMCGC-NDQIPAMZSA-N
XLogP8.57
TPSA108.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.12
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[4-[[4-fluoro-N-[[4-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[[4-fluoro-N-[[4-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[[4-fluoro-N-[[4-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carboxamide (CID 59540099) is (2S)-N-[4-[[4-fluoro-N-[[4-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[[4-fluoro-N-[[4-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[[4-fluoro-N-[[4-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N3CCCC3)cc2)c2ccc(F)cc2)cc1)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)N1CCCC1.
What is the InChIKey of (2S)-N-[4-[[4-fluoro-N-[[4-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carboxamide?
The InChIKey is IMXUPABIGZMCGC-NDQIPAMZSA-N. The full InChI is InChI=1S/C54H60FN7O4/c55-43-23-29-46(30-24-43)60(37-39-19-25-44(26-20-39)56-51(63)47-17-11-35-61(47)53(65)49(58-31-7-8-32-58)41-13-3-1-4-14-41)38-40-21-27-45(28-22-40)57-52(64)48-18-12-36-62(48)54(66)50(59-33-9-10-34-59)42-15-5-2-6-16-42/h1-6,13-16,19-30,47-50H,7-12,17-18,31-38H2,(H,56,63)(H,57,64)/t47-,48-,49+,50+/m0/s1.
What are the key properties of (2S)-N-[4-[[4-fluoro-N-[[4-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carboxamide?
(2S)-N-[4-[[4-fluoro-N-[[4-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carboxamide has a molecular weight of 890.12 g/mol, XLogP of 8.57, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[[4-fluoro-N-[[4-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59540099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).