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

C30H41BrFN5O5S — CID 59765380

IUPAC(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Br)cc2F)C[C@H]1C(=O)NCc1ccc(CN)cc1
InChIInChI=1S/C30H41BrFN5O5S/c1-43(40,41)36-27(9-6-20-10-12-34-13-11-20)30(39)37-18-25(42-19-23-7-8-24(31)14-26(23)32)15-28(37)29(38)35-17-22-4-2-21(16-33)3-5-22/h2-5,7-8,14,20,25,27-28,34,36H,6,9-13,15-19,33H2,1H3,(H,35,38)/t25-,27-,28+/m1/s1
InChIKeyNSZURYNNAIAWJT-KZQOYIJHSA-N
MW682.66 g/mol
LogP2.55
Rot. Bonds13

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

(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 59765380) has the molecular formula C30H41BrFN5O5S and a molecular weight of 682.66 g/mol. Its IUPAC name is (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID59765380
Molecular FormulaC30H41BrFN5O5S
Molecular Weight682.66 g/mol
Exact Mass681.20
IUPAC Name(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Br)cc2F)C[C@H]1C(=O)NCc1ccc(CN)cc1
InChIInChI=1S/C30H41BrFN5O5S/c1-43(40,41)36-27(9-6-20-10-12-34-13-11-20)30(39)37-18-25(42-19-23-7-8-24(31)14-26(23)32)15-28(37)29(38)35-17-22-4-2-21(16-33)3-5-22/h2-5,7-8,14,20,25,27-28,34,36H,6,9-13,15-19,33H2,1H3,(H,35,38)/t25-,27-,28+/m1/s1
InChIKeyNSZURYNNAIAWJT-KZQOYIJHSA-N
XLogP2.55
TPSA142.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.66
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (CID 59765380) is (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is CS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Br)cc2F)C[C@H]1C(=O)NCc1ccc(CN)cc1.
What is the InChIKey of (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is NSZURYNNAIAWJT-KZQOYIJHSA-N. The full InChI is InChI=1S/C30H41BrFN5O5S/c1-43(40,41)36-27(9-6-20-10-12-34-13-11-20)30(39)37-18-25(42-19-23-7-8-24(31)14-26(23)32)15-28(37)29(38)35-17-22-4-2-21(16-33)3-5-22/h2-5,7-8,14,20,25,27-28,34,36H,6,9-13,15-19,33H2,1H3,(H,35,38)/t25-,27-,28+/m1/s1.
What are the key properties of (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 682.66 g/mol, XLogP of 2.55, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59765380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).