(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-[(3R)-piperidin-3-yl]butanoyl]pyrrolidine-2-carboxamide

C28H38BrFN6O5S2 — CID 59765354

IUPAC(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-[(3R)-piperidin-3-yl]butanoyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(Br)cc3F)CN2C(=O)[C@@H](CC[C@H]2CCCNC2)NS(C)(=O)=O)s1
InChIInChI=1S/C28H38BrFN6O5S2/c1-43(39,40)35-23(8-4-17-3-2-10-33-13-17)28(38)36-15-20(41-16-18-5-6-19(29)11-22(18)30)12-24(36)27(37)34-14-21-7-9-25(42-21)26(31)32/h5-7,9,11,17,20,23-24,33,35H,2-4,8,10,12-16H2,1H3,(H3,31,32)(H,34,37)/t17-,20-,23-,24+/m1/s1
InChIKeyWYNVAICYVBAIHY-POWYHZRHSA-N
MW701.69 g/mol
LogP2.43
Rot. Bonds13

About (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-[(3R)-piperidin-3-yl]butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-[(3R)-piperidin-3-yl]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 59765354) has the molecular formula C28H38BrFN6O5S2 and a molecular weight of 701.69 g/mol. Its IUPAC name is (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-[(3R)-piperidin-3-yl]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-[(3R)-piperidin-3-yl]butanoyl]pyrrolidine-2-carboxamide
PubChem CID59765354
Molecular FormulaC28H38BrFN6O5S2
Molecular Weight701.69 g/mol
Exact Mass700.15
IUPAC Name(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-[(3R)-piperidin-3-yl]butanoyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(Br)cc3F)CN2C(=O)[C@@H](CC[C@H]2CCCNC2)NS(C)(=O)=O)s1
InChIInChI=1S/C28H38BrFN6O5S2/c1-43(39,40)35-23(8-4-17-3-2-10-33-13-17)28(38)36-15-20(41-16-18-5-6-19(29)11-22(18)30)12-24(36)27(37)34-14-21-7-9-25(42-21)26(31)32/h5-7,9,11,17,20,23-24,33,35H,2-4,8,10,12-16H2,1H3,(H3,31,32)(H,34,37)/t17-,20-,23-,24+/m1/s1
InChIKeyWYNVAICYVBAIHY-POWYHZRHSA-N
XLogP2.43
TPSA166.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.69
LogP ≤ 52.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-[(3R)-piperidin-3-yl]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-[(3R)-piperidin-3-yl]butanoyl]pyrrolidine-2-carboxamide (CID 59765354) is (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-[(3R)-piperidin-3-yl]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-[(3R)-piperidin-3-yl]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-[(3R)-piperidin-3-yl]butanoyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(Br)cc3F)CN2C(=O)[C@@H](CC[C@H]2CCCNC2)NS(C)(=O)=O)s1.
What is the InChIKey of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-[(3R)-piperidin-3-yl]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is WYNVAICYVBAIHY-POWYHZRHSA-N. The full InChI is InChI=1S/C28H38BrFN6O5S2/c1-43(39,40)35-23(8-4-17-3-2-10-33-13-17)28(38)36-15-20(41-16-18-5-6-19(29)11-22(18)30)12-24(36)27(37)34-14-21-7-9-25(42-21)26(31)32/h5-7,9,11,17,20,23-24,33,35H,2-4,8,10,12-16H2,1H3,(H3,31,32)(H,34,37)/t17-,20-,23-,24+/m1/s1.
What are the key properties of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-[(3R)-piperidin-3-yl]butanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-[(3R)-piperidin-3-yl]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 701.69 g/mol, XLogP of 2.43, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-[(3R)-piperidin-3-yl]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59765354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).