(2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-N-[[4-[[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]amino]thiophen-2-yl]methyl]-4-methoxypyrrolidine-2-carboxamide

C41H37F2N5O8S — CID 169198760

IUPAC(2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-N-[[4-[[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]amino]thiophen-2-yl]methyl]-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@@H]1C[C@@H](C(=O)NCc2cc(NC(=O)CNC(=O)c3ccc(Oc4ccc(F)cc4)cc3)cs2)N(C(=O)CNC(=O)c2ccc(Oc3ccc(F)cc3)cc2)C1
InChIInChI=1S/C41H37F2N5O8S/c1-54-34-19-36(48(23-34)38(50)22-46-40(52)26-4-12-31(13-5-26)56-33-16-8-28(43)9-17-33)41(53)44-20-35-18-29(24-57-35)47-37(49)21-45-39(51)25-2-10-30(11-3-25)55-32-14-6-27(42)7-15-32/h2-18,24,34,36H,19-23H2,1H3,(H,44,53)(H,45,51)(H,46,52)(H,47,49)/t34-,36+/m1/s1
InChIKeyHGAVXXVCVSMMKE-VHFKIGOXSA-N
MW797.84 g/mol
LogP5.64
Rot. Bonds15

About (2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-N-[[4-[[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]amino]thiophen-2-yl]methyl]-4-methoxypyrrolidine-2-carboxamide

(2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-N-[[4-[[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]amino]thiophen-2-yl]methyl]-4-methoxypyrrolidine-2-carboxamide (PubChem CID 169198760) has the molecular formula C41H37F2N5O8S and a molecular weight of 797.84 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-N-[[4-[[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]amino]thiophen-2-yl]methyl]-4-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-N-[[4-[[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]amino]thiophen-2-yl]methyl]-4-methoxypyrrolidine-2-carboxamide
PubChem CID169198760
Molecular FormulaC41H37F2N5O8S
Molecular Weight797.84 g/mol
Exact Mass797.23
IUPAC Name(2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-N-[[4-[[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]amino]thiophen-2-yl]methyl]-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@@H]1C[C@@H](C(=O)NCc2cc(NC(=O)CNC(=O)c3ccc(Oc4ccc(F)cc4)cc3)cs2)N(C(=O)CNC(=O)c2ccc(Oc3ccc(F)cc3)cc2)C1
InChIInChI=1S/C41H37F2N5O8S/c1-54-34-19-36(48(23-34)38(50)22-46-40(52)26-4-12-31(13-5-26)56-33-16-8-28(43)9-17-33)41(53)44-20-35-18-29(24-57-35)47-37(49)21-45-39(51)25-2-10-30(11-3-25)55-32-14-6-27(42)7-15-32/h2-18,24,34,36H,19-23H2,1H3,(H,44,53)(H,45,51)(H,46,52)(H,47,49)/t34-,36+/m1/s1
InChIKeyHGAVXXVCVSMMKE-VHFKIGOXSA-N
XLogP5.64
TPSA164.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.84
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-(2-methylphenyl)pyrrolidine-2-carboxamide
CID 169199035
(2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(2-methylphenoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 159761305
(2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(difluoromethoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 163226634
(2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 158774933
(4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-3-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,3-thiazolidine-4-carboxamide
CID 162515494
4-phenoxy-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 175438650
(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-fluoro-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxamide
CID 169199050
tert-butyl N-[6-[5-[[[(8S)-7-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]methyl]thiophen-3-yl]-2-pyridinyl]carbamate
CID 169199008
(2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 170164872
(2S,4S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(1,3-dioxan-2-yl)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 170164303
(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-(4-methylphenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 169198948
N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-oxo-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 167395676

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-N-[[4-[[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]amino]thiophen-2-yl]methyl]-4-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-N-[[4-[[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]amino]thiophen-2-yl]methyl]-4-methoxypyrrolidine-2-carboxamide (CID 169198760) is (2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-N-[[4-[[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]amino]thiophen-2-yl]methyl]-4-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-N-[[4-[[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]amino]thiophen-2-yl]methyl]-4-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-N-[[4-[[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]amino]thiophen-2-yl]methyl]-4-methoxypyrrolidine-2-carboxamide is CO[C@@H]1C[C@@H](C(=O)NCc2cc(NC(=O)CNC(=O)c3ccc(Oc4ccc(F)cc4)cc3)cs2)N(C(=O)CNC(=O)c2ccc(Oc3ccc(F)cc3)cc2)C1.
What is the InChIKey of (2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-N-[[4-[[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]amino]thiophen-2-yl]methyl]-4-methoxypyrrolidine-2-carboxamide?
The InChIKey is HGAVXXVCVSMMKE-VHFKIGOXSA-N. The full InChI is InChI=1S/C41H37F2N5O8S/c1-54-34-19-36(48(23-34)38(50)22-46-40(52)26-4-12-31(13-5-26)56-33-16-8-28(43)9-17-33)41(53)44-20-35-18-29(24-57-35)47-37(49)21-45-39(51)25-2-10-30(11-3-25)55-32-14-6-27(42)7-15-32/h2-18,24,34,36H,19-23H2,1H3,(H,44,53)(H,45,51)(H,46,52)(H,47,49)/t34-,36+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-N-[[4-[[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]amino]thiophen-2-yl]methyl]-4-methoxypyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-N-[[4-[[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]amino]thiophen-2-yl]methyl]-4-methoxypyrrolidine-2-carboxamide has a molecular weight of 797.84 g/mol, XLogP of 5.64, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-N-[[4-[[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]amino]thiophen-2-yl]methyl]-4-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 169198760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).