(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

C27H36BrFN4O5S2 — CID 59765371

IUPAC(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Br)cc2F)C[C@H]1C(=O)NCc1cccs1
InChIInChI=1S/C27H36BrFN4O5S2/c1-40(36,37)32-24(7-4-18-8-10-30-11-9-18)27(35)33-16-21(38-17-19-5-6-20(28)13-23(19)29)14-25(33)26(34)31-15-22-3-2-12-39-22/h2-3,5-6,12-13,18,21,24-25,30,32H,4,7-11,14-17H2,1H3,(H,31,34)/t21-,24-,25+/m1/s1
InChIKeyGPTCATIVMBQAMB-SDUSCBPUSA-N
MW659.64 g/mol
LogP3.15
Rot. Bonds12

About (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 59765371) has the molecular formula C27H36BrFN4O5S2 and a molecular weight of 659.64 g/mol. Its IUPAC name is (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID59765371
Molecular FormulaC27H36BrFN4O5S2
Molecular Weight659.64 g/mol
Exact Mass658.13
IUPAC Name(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Br)cc2F)C[C@H]1C(=O)NCc1cccs1
InChIInChI=1S/C27H36BrFN4O5S2/c1-40(36,37)32-24(7-4-18-8-10-30-11-9-18)27(35)33-16-21(38-17-19-5-6-20(28)13-23(19)29)14-25(33)26(34)31-15-22-3-2-12-39-22/h2-3,5-6,12-13,18,21,24-25,30,32H,4,7-11,14-17H2,1H3,(H,31,34)/t21-,24-,25+/m1/s1
InChIKeyGPTCATIVMBQAMB-SDUSCBPUSA-N
XLogP3.15
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.64
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide (CID 59765371) is (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide is CS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Br)cc2F)C[C@H]1C(=O)NCc1cccs1.
What is the InChIKey of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is GPTCATIVMBQAMB-SDUSCBPUSA-N. The full InChI is InChI=1S/C27H36BrFN4O5S2/c1-40(36,37)32-24(7-4-18-8-10-30-11-9-18)27(35)33-16-21(38-17-19-5-6-20(28)13-23(19)29)14-25(33)26(34)31-15-22-3-2-12-39-22/h2-3,5-6,12-13,18,21,24-25,30,32H,4,7-11,14-17H2,1H3,(H,31,34)/t21-,24-,25+/m1/s1.
What are the key properties of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 659.64 g/mol, XLogP of 3.15, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59765371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).