(2R,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chloro-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide

C28H38ClFN6O5S2 — CID 25002171

IUPAC(2R,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chloro-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H]2C[C@@H](OCc3ccc(Cl)cc3F)CN2C(=O)[C@@H](CCC2CCNCC2)NS(C)(=O)=O)s1
InChIInChI=1S/C28H38ClFN6O5S2/c1-43(39,40)35-23(6-2-17-8-10-33-11-9-17)28(38)36-15-20(41-16-18-3-4-19(29)12-22(18)30)13-24(36)27(37)34-14-21-5-7-25(42-21)26(31)32/h3-5,7,12,17,20,23-24,33,35H,2,6,8-11,13-16H2,1H3,(H3,31,32)(H,34,37)/t20-,23-,24-/m1/s1
InChIKeyQKJDHMAGWQVHES-AGILITTLSA-N
MW657.23 g/mol
LogP2.32
Rot. Bonds13

About (2R,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chloro-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide

(2R,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chloro-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 25002171) has the molecular formula C28H38ClFN6O5S2 and a molecular weight of 657.23 g/mol. Its IUPAC name is (2R,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chloro-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chloro-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID25002171
Molecular FormulaC28H38ClFN6O5S2
Molecular Weight657.23 g/mol
Exact Mass656.20
IUPAC Name(2R,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chloro-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H]2C[C@@H](OCc3ccc(Cl)cc3F)CN2C(=O)[C@@H](CCC2CCNCC2)NS(C)(=O)=O)s1
InChIInChI=1S/C28H38ClFN6O5S2/c1-43(39,40)35-23(6-2-17-8-10-33-11-9-17)28(38)36-15-20(41-16-18-3-4-19(29)12-22(18)30)13-24(36)27(37)34-14-21-5-7-25(42-21)26(31)32/h3-5,7,12,17,20,23-24,33,35H,2,6,8-11,13-16H2,1H3,(H3,31,32)(H,34,37)/t20-,23-,24-/m1/s1
InChIKeyQKJDHMAGWQVHES-AGILITTLSA-N
XLogP2.32
TPSA166.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.23
LogP ≤ 52.32
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 (2R,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chloro-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chloro-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (CID 25002171) is (2R,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chloro-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chloro-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chloro-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H]2C[C@@H](OCc3ccc(Cl)cc3F)CN2C(=O)[C@@H](CCC2CCNCC2)NS(C)(=O)=O)s1.
What is the InChIKey of (2R,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chloro-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is QKJDHMAGWQVHES-AGILITTLSA-N. The full InChI is InChI=1S/C28H38ClFN6O5S2/c1-43(39,40)35-23(6-2-17-8-10-33-11-9-17)28(38)36-15-20(41-16-18-3-4-19(29)12-22(18)30)13-24(36)27(37)34-14-21-5-7-25(42-21)26(31)32/h3-5,7,12,17,20,23-24,33,35H,2,6,8-11,13-16H2,1H3,(H3,31,32)(H,34,37)/t20-,23-,24-/m1/s1.
What are the key properties of (2R,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chloro-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
(2R,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chloro-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 657.23 g/mol, XLogP of 2.32, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chloro-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25002171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).