(2S)-N-[(1S)-2-[4-[6-[(1S)-1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-5-(3-carbamoyl-4-fluorophenyl)-3-pyridinyl]-3,5-difluorophenyl]-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide

C57H48F6N8O5 — CID 135215786

IUPAC(2S)-N-[(1S)-2-[4-[6-[(1S)-1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-5-(3-carbamoyl-4-fluorophenyl)-3-pyridinyl]-3,5-difluorophenyl]-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide
SMILESNC(=O)c1cc(-c2cc(-c3c(F)cc(C[C@H](NC(=O)[C@@H]4CC(=O)CN4)c4ncccc4-c4ccc(F)c(C(N)=O)c4)cc3F)cnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C2CCCN2Cc2ccccc2)ccc1F
InChIInChI=1S/C57H48F6N8O5/c58-36-16-31(17-37(59)25-36)20-48(70-57(76)50-9-5-15-71(50)29-30-6-2-1-3-7-30)53-40(34-11-13-44(61)42(23-34)55(65)74)24-35(27-68-53)51-45(62)18-32(19-46(51)63)21-47(69-56(75)49-26-38(72)28-67-49)52-39(8-4-14-66-52)33-10-12-43(60)41(22-33)54(64)73/h1-4,6-8,10-14,16-19,22-25,27,47-50,67H,5,9,15,20-21,26,28-29H2,(H2,64,73)(H2,65,74)(H,69,75)(H,70,76)/t47-,48-,49-,50?/m0/s1
InChIKeyHZZQMXKUSONRDL-BNWZHACUSA-N
MW1039.05 g/mol
LogP7.91
Rot. Bonds17

About (2S)-N-[(1S)-2-[4-[6-[(1S)-1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-5-(3-carbamoyl-4-fluorophenyl)-3-pyridinyl]-3,5-difluorophenyl]-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide

(2S)-N-[(1S)-2-[4-[6-[(1S)-1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-5-(3-carbamoyl-4-fluorophenyl)-3-pyridinyl]-3,5-difluorophenyl]-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide (PubChem CID 135215786) has the molecular formula C57H48F6N8O5 and a molecular weight of 1039.05 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[4-[6-[(1S)-1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-5-(3-carbamoyl-4-fluorophenyl)-3-pyridinyl]-3,5-difluorophenyl]-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[4-[6-[(1S)-1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-5-(3-carbamoyl-4-fluorophenyl)-3-pyridinyl]-3,5-difluorophenyl]-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide
PubChem CID135215786
Molecular FormulaC57H48F6N8O5
Molecular Weight1039.05 g/mol
Exact Mass1038.37
IUPAC Name(2S)-N-[(1S)-2-[4-[6-[(1S)-1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-5-(3-carbamoyl-4-fluorophenyl)-3-pyridinyl]-3,5-difluorophenyl]-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide
SMILESNC(=O)c1cc(-c2cc(-c3c(F)cc(C[C@H](NC(=O)[C@@H]4CC(=O)CN4)c4ncccc4-c4ccc(F)c(C(N)=O)c4)cc3F)cnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C2CCCN2Cc2ccccc2)ccc1F
InChIInChI=1S/C57H48F6N8O5/c58-36-16-31(17-37(59)25-36)20-48(70-57(76)50-9-5-15-71(50)29-30-6-2-1-3-7-30)53-40(34-11-13-44(61)42(23-34)55(65)74)24-35(27-68-53)51-45(62)18-32(19-46(51)63)21-47(69-56(75)49-26-38(72)28-67-49)52-39(8-4-14-66-52)33-10-12-43(60)41(22-33)54(64)73/h1-4,6-8,10-14,16-19,22-25,27,47-50,67H,5,9,15,20-21,26,28-29H2,(H2,64,73)(H2,65,74)(H,69,75)(H,70,76)/t47-,48-,49-,50?/m0/s1
InChIKeyHZZQMXKUSONRDL-BNWZHACUSA-N
XLogP7.91
TPSA202.50 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.05
LogP ≤ 57.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[(1S)-2-[4-[6-[(1S)-1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-5-(3-carbamoyl-4-fluorophenyl)-3-pyridinyl]-3,5-difluorophenyl]-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[4-[6-[(1S)-1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-5-(3-carbamoyl-4-fluorophenyl)-3-pyridinyl]-3,5-difluorophenyl]-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-2-[4-[6-[(1S)-1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-5-(3-carbamoyl-4-fluorophenyl)-3-pyridinyl]-3,5-difluorophenyl]-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide (CID 135215786) is (2S)-N-[(1S)-2-[4-[6-[(1S)-1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-5-(3-carbamoyl-4-fluorophenyl)-3-pyridinyl]-3,5-difluorophenyl]-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[4-[6-[(1S)-1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-5-(3-carbamoyl-4-fluorophenyl)-3-pyridinyl]-3,5-difluorophenyl]-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-2-[4-[6-[(1S)-1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-5-(3-carbamoyl-4-fluorophenyl)-3-pyridinyl]-3,5-difluorophenyl]-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide is NC(=O)c1cc(-c2cc(-c3c(F)cc(C[C@H](NC(=O)[C@@H]4CC(=O)CN4)c4ncccc4-c4ccc(F)c(C(N)=O)c4)cc3F)cnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C2CCCN2Cc2ccccc2)ccc1F.
What is the InChIKey of (2S)-N-[(1S)-2-[4-[6-[(1S)-1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-5-(3-carbamoyl-4-fluorophenyl)-3-pyridinyl]-3,5-difluorophenyl]-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide?
The InChIKey is HZZQMXKUSONRDL-BNWZHACUSA-N. The full InChI is InChI=1S/C57H48F6N8O5/c58-36-16-31(17-37(59)25-36)20-48(70-57(76)50-9-5-15-71(50)29-30-6-2-1-3-7-30)53-40(34-11-13-44(61)42(23-34)55(65)74)24-35(27-68-53)51-45(62)18-32(19-46(51)63)21-47(69-56(75)49-26-38(72)28-67-49)52-39(8-4-14-66-52)33-10-12-43(60)41(22-33)54(64)73/h1-4,6-8,10-14,16-19,22-25,27,47-50,67H,5,9,15,20-21,26,28-29H2,(H2,64,73)(H2,65,74)(H,69,75)(H,70,76)/t47-,48-,49-,50?/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[4-[6-[(1S)-1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-5-(3-carbamoyl-4-fluorophenyl)-3-pyridinyl]-3,5-difluorophenyl]-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide?
(2S)-N-[(1S)-2-[4-[6-[(1S)-1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-5-(3-carbamoyl-4-fluorophenyl)-3-pyridinyl]-3,5-difluorophenyl]-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide has a molecular weight of 1039.05 g/mol, XLogP of 7.91, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[4-[6-[(1S)-1-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-(3,5-difluorophenyl)ethyl]-5-(3-carbamoyl-4-fluorophenyl)-3-pyridinyl]-3,5-difluorophenyl]-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 135215786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).