(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]-3-oxopropyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide

C30H29F4N5O3S — CID 170300139

IUPAC(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]-3-oxopropyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@](F)(CF)CN2CC(C=O)NC(=O)c2ccc3c(c2)C(F)(F)c2ccccc2-3)c1
InChIInChI=1S/C30H29F4N5O3S/c1-16(25-9-18(13-43-25)26(35)36)37-28(42)24-10-29(32,14-31)15-39(24)11-19(12-40)38-27(41)17-6-7-21-20-4-2-3-5-22(20)30(33,34)23(21)8-17/h2-9,12-13,16,19,24H,10-11,14-15H2,1H3,(H3,35,36)(H,37,42)(H,38,41)/t16-,19?,24+,29+/m1/s1
InChIKeyNYPZAICJSFACPC-ULRVBPQXSA-N
MW615.65 g/mol
LogP4.08
Rot. Bonds10

About (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]-3-oxopropyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide

(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]-3-oxopropyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 170300139) has the molecular formula C30H29F4N5O3S and a molecular weight of 615.65 g/mol. Its IUPAC name is (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]-3-oxopropyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]-3-oxopropyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide
PubChem CID170300139
Molecular FormulaC30H29F4N5O3S
Molecular Weight615.65 g/mol
Exact Mass615.19
IUPAC Name(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]-3-oxopropyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@](F)(CF)CN2CC(C=O)NC(=O)c2ccc3c(c2)C(F)(F)c2ccccc2-3)c1
InChIInChI=1S/C30H29F4N5O3S/c1-16(25-9-18(13-43-25)26(35)36)37-28(42)24-10-29(32,14-31)15-39(24)11-19(12-40)38-27(41)17-6-7-21-20-4-2-3-5-22(20)30(33,34)23(21)8-17/h2-9,12-13,16,19,24H,10-11,14-15H2,1H3,(H3,35,36)(H,37,42)(H,38,41)/t16-,19?,24+,29+/m1/s1
InChIKeyNYPZAICJSFACPC-ULRVBPQXSA-N
XLogP4.08
TPSA128.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.65
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]-3-oxopropyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]-3-oxopropyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide (CID 170300139) is (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]-3-oxopropyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]-3-oxopropyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]-3-oxopropyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@](F)(CF)CN2CC(C=O)NC(=O)c2ccc3c(c2)C(F)(F)c2ccccc2-3)c1.
What is the InChIKey of (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]-3-oxopropyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide?
The InChIKey is NYPZAICJSFACPC-ULRVBPQXSA-N. The full InChI is InChI=1S/C30H29F4N5O3S/c1-16(25-9-18(13-43-25)26(35)36)37-28(42)24-10-29(32,14-31)15-39(24)11-19(12-40)38-27(41)17-6-7-21-20-4-2-3-5-22(20)30(33,34)23(21)8-17/h2-9,12-13,16,19,24H,10-11,14-15H2,1H3,(H3,35,36)(H,37,42)(H,38,41)/t16-,19?,24+,29+/m1/s1.
What are the key properties of (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]-3-oxopropyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide?
(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]-3-oxopropyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 615.65 g/mol, XLogP of 4.08, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-2-carbonyl)amino]-3-oxopropyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 170300139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).