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

C28H38Cl2N6O5S2 — CID 59765333

IUPAC(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(3,4-dichlorophenyl)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)c(Cl)c3)CN2C(=O)[C@@H](CCC2CCNCC2)NS(C)(=O)=O)s1
InChIInChI=1S/C28H38Cl2N6O5S2/c1-43(39,40)35-23(6-3-17-8-10-33-11-9-17)28(38)36-15-19(41-16-18-2-5-21(29)22(30)12-18)13-24(36)27(37)34-14-20-4-7-25(42-20)26(31)32/h2,4-5,7,12,17,19,23-24,33,35H,3,6,8-11,13-16H2,1H3,(H3,31,32)(H,34,37)/t19-,23-,24+/m1/s1
InChIKeyUSQCYTUOOZTSIE-FOVJLYNBSA-N
MW673.69 g/mol
LogP2.84
Rot. Bonds13

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

(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(3,4-dichlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 59765333) has the molecular formula C28H38Cl2N6O5S2 and a molecular weight of 673.69 g/mol. Its IUPAC name is (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID59765333
Molecular FormulaC28H38Cl2N6O5S2
Molecular Weight673.69 g/mol
Exact Mass672.17
IUPAC Name(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(3,4-dichlorophenyl)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)c(Cl)c3)CN2C(=O)[C@@H](CCC2CCNCC2)NS(C)(=O)=O)s1
InChIInChI=1S/C28H38Cl2N6O5S2/c1-43(39,40)35-23(6-3-17-8-10-33-11-9-17)28(38)36-15-19(41-16-18-2-5-21(29)22(30)12-18)13-24(36)27(37)34-14-20-4-7-25(42-20)26(31)32/h2,4-5,7,12,17,19,23-24,33,35H,3,6,8-11,13-16H2,1H3,(H3,31,32)(H,34,37)/t19-,23-,24+/m1/s1
InChIKeyUSQCYTUOOZTSIE-FOVJLYNBSA-N
XLogP2.84
TPSA166.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.69
LogP ≤ 52.84
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'}

Analyze (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(3,4-dichlorophenyl)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-carbamimidoylthiophen-2-yl)methyl]-4-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (CID 59765333) is (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)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)c(Cl)c3)CN2C(=O)[C@@H](CCC2CCNCC2)NS(C)(=O)=O)s1.
What is the InChIKey of (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(3,4-dichlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is USQCYTUOOZTSIE-FOVJLYNBSA-N. The full InChI is InChI=1S/C28H38Cl2N6O5S2/c1-43(39,40)35-23(6-3-17-8-10-33-11-9-17)28(38)36-15-19(41-16-18-2-5-21(29)22(30)12-18)13-24(36)27(37)34-14-20-4-7-25(42-20)26(31)32/h2,4-5,7,12,17,19,23-24,33,35H,3,6,8-11,13-16H2,1H3,(H3,31,32)(H,34,37)/t19-,23-,24+/m1/s1.
What are the key properties of (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(3,4-dichlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(3,4-dichlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 673.69 g/mol, XLogP of 2.84, 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-[(3,4-dichlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59765333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).