(2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)-1-[2-[(3-methyl-4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide

C30H34FN5O5S — CID 170164861

IUPAC(2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)-1-[2-[(3-methyl-4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1csc(C(C)NC(=O)[C@@H]2C[C@](F)(COC)CN2C(=O)CNC(=O)c2ccc(Oc3ccccc3)c(C)c2)c1
InChIInChI=1S/C30H34FN5O5S/c1-18-11-20(9-10-24(18)41-22-7-5-4-6-8-22)28(38)34-14-26(37)36-16-30(31,17-40-3)13-23(36)29(39)35-19(2)25-12-21(15-42-25)27(32)33/h4-12,15,19,23H,13-14,16-17H2,1-3H3,(H3,32,33)(H,34,38)(H,35,39)/t19?,23-,30+/m0/s1
InChIKeyRICFIKONRPCVBI-NKAQKYAYSA-N
MW595.70 g/mol
LogP3.70
Rot. Bonds11

About (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)-1-[2-[(3-methyl-4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)-1-[2-[(3-methyl-4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 170164861) has the molecular formula C30H34FN5O5S and a molecular weight of 595.70 g/mol. Its IUPAC name is (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)-1-[2-[(3-methyl-4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)-1-[2-[(3-methyl-4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
PubChem CID170164861
Molecular FormulaC30H34FN5O5S
Molecular Weight595.70 g/mol
Exact Mass595.23
IUPAC Name(2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)-1-[2-[(3-methyl-4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1csc(C(C)NC(=O)[C@@H]2C[C@](F)(COC)CN2C(=O)CNC(=O)c2ccc(Oc3ccccc3)c(C)c2)c1
InChIInChI=1S/C30H34FN5O5S/c1-18-11-20(9-10-24(18)41-22-7-5-4-6-8-22)28(38)34-14-26(37)36-16-30(31,17-40-3)13-23(36)29(39)35-19(2)25-12-21(15-42-25)27(32)33/h4-12,15,19,23H,13-14,16-17H2,1-3H3,(H3,32,33)(H,34,38)(H,35,39)/t19?,23-,30+/m0/s1
InChIKeyRICFIKONRPCVBI-NKAQKYAYSA-N
XLogP3.70
TPSA146.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.70
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-1-[2-[(4-benzoylbenzoyl)amino]acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide
CID 163225416
(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide
CID 169198742
(2S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4,4-dimethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 163225638
(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)-1-[2-[[4-[4-(trifluoromethyl)anilino]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 170292584
6-[[(3R,5S)-5-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-3-fluoro-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidin-3-yl]methoxy]hexanoic acid
CID 163224879
7-[2-(anthracene-2-carbonylamino)acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170165044
(2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(5,5-dioxodibenzothiophene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide
CID 170166699
(8S)-7-[2-[(4-benzoylbenzoyl)amino]acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 163226127
(2S,4R)-4-(2-azidoethoxymethyl)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 169198892
(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methyl-4-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 170300458
N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-5-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170165163
(8S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(4-hydroxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170165176

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)-1-[2-[(3-methyl-4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)-1-[2-[(3-methyl-4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide (CID 170164861) is (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)-1-[2-[(3-methyl-4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)-1-[2-[(3-methyl-4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)-1-[2-[(3-methyl-4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc(C(C)NC(=O)[C@@H]2C[C@](F)(COC)CN2C(=O)CNC(=O)c2ccc(Oc3ccccc3)c(C)c2)c1.
What is the InChIKey of (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)-1-[2-[(3-methyl-4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is RICFIKONRPCVBI-NKAQKYAYSA-N. The full InChI is InChI=1S/C30H34FN5O5S/c1-18-11-20(9-10-24(18)41-22-7-5-4-6-8-22)28(38)34-14-26(37)36-16-30(31,17-40-3)13-23(36)29(39)35-19(2)25-12-21(15-42-25)27(32)33/h4-12,15,19,23H,13-14,16-17H2,1-3H3,(H3,32,33)(H,34,38)(H,35,39)/t19?,23-,30+/m0/s1.
What are the key properties of (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)-1-[2-[(3-methyl-4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)-1-[2-[(3-methyl-4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 595.70 g/mol, XLogP of 3.70, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)-1-[2-[(3-methyl-4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170164861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).