(2S,4R)-N-[[5-(aminomethyl)thiophen-2-yl]methyl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide

C28H39BrFN5O5S2 — CID 59765362

IUPAC(2S,4R)-N-[[5-(aminomethyl)thiophen-2-yl]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)s1
InChIInChI=1S/C28H39BrFN5O5S2/c1-42(38,39)34-25(7-2-18-8-10-32-11-9-18)28(37)35-16-21(40-17-19-3-4-20(29)12-24(19)30)13-26(35)27(36)33-15-23-6-5-22(14-31)41-23/h3-6,12,18,21,25-26,32,34H,2,7-11,13-17,31H2,1H3,(H,33,36)/t21-,25-,26+/m1/s1
InChIKeySFZKCUSLYBMOKI-QGDZQMKYSA-N
MW688.69 g/mol
LogP2.61
Rot. Bonds13

About (2S,4R)-N-[[5-(aminomethyl)thiophen-2-yl]methyl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[[5-(aminomethyl)thiophen-2-yl]methyl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 59765362) has the molecular formula C28H39BrFN5O5S2 and a molecular weight of 688.69 g/mol. Its IUPAC name is (2S,4R)-N-[[5-(aminomethyl)thiophen-2-yl]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-[[5-(aminomethyl)thiophen-2-yl]methyl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID59765362
Molecular FormulaC28H39BrFN5O5S2
Molecular Weight688.69 g/mol
Exact Mass687.16
IUPAC Name(2S,4R)-N-[[5-(aminomethyl)thiophen-2-yl]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)s1
InChIInChI=1S/C28H39BrFN5O5S2/c1-42(38,39)34-25(7-2-18-8-10-32-11-9-18)28(37)35-16-21(40-17-19-3-4-20(29)12-24(19)30)13-26(35)27(36)33-15-23-6-5-22(14-31)41-23/h3-6,12,18,21,25-26,32,34H,2,7-11,13-17,31H2,1H3,(H,33,36)/t21-,25-,26+/m1/s1
InChIKeySFZKCUSLYBMOKI-QGDZQMKYSA-N
XLogP2.61
TPSA142.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.69
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-N-[[5-(aminomethyl)thiophen-2-yl]methyl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]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,4R)-N-[[5-(aminomethyl)thiophen-2-yl]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-[[5-(aminomethyl)thiophen-2-yl]methyl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (CID 59765362) is (2S,4R)-N-[[5-(aminomethyl)thiophen-2-yl]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-[[5-(aminomethyl)thiophen-2-yl]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-[[5-(aminomethyl)thiophen-2-yl]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)s1.
What is the InChIKey of (2S,4R)-N-[[5-(aminomethyl)thiophen-2-yl]methyl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is SFZKCUSLYBMOKI-QGDZQMKYSA-N. The full InChI is InChI=1S/C28H39BrFN5O5S2/c1-42(38,39)34-25(7-2-18-8-10-32-11-9-18)28(37)35-16-21(40-17-19-3-4-20(29)12-24(19)30)13-26(35)27(36)33-15-23-6-5-22(14-31)41-23/h3-6,12,18,21,25-26,32,34H,2,7-11,13-17,31H2,1H3,(H,33,36)/t21-,25-,26+/m1/s1.
What are the key properties of (2S,4R)-N-[[5-(aminomethyl)thiophen-2-yl]methyl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[[5-(aminomethyl)thiophen-2-yl]methyl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 688.69 g/mol, XLogP of 2.61, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[5-(aminomethyl)thiophen-2-yl]methyl]-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59765362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).