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

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

(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 59765398) has the molecular formula C28H38F2N6O5S2 and a molecular weight of 640.78 g/mol. Its IUPAC name is (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID	59765398
Molecular Formula	C28H38F2N6O5S2
Molecular Weight	640.78 g/mol
Exact Mass	640.23
IUPAC Name	(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(2,4-difluorophenyl)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(F)cc3F)CN2C(=O)[C@@H](CCC2CCNCC2)NS(C)(=O)=O)s1
InChI	InChI=1S/C28H38F2N6O5S2/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
InChIKey	URCUVVZSPPESQO-HUVFLSCGSA-N
XLogP	1.81
TPSA	166.71 Å²
H-Bond Donors	5
H-Bond Acceptors	8
Rotatable Bonds	13
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.78
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (CID 59765398) is (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(2,4-difluorophenyl)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(F)cc3F)CN2C(=O)[C@@H](CCC2CCNCC2)NS(C)(=O)=O)s1.

What is the InChIKey of (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is URCUVVZSPPESQO-HUVFLSCGSA-N. The full InChI is InChI=1S/C28H38F2N6O5S2/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 (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 640.78 g/mol, XLogP of 1.81, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(2,4-difluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59765398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).