N-[2-[(2S,4R)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide

C27H29FN6O5S2 — CID 169198342

IUPACN-[2-[(2S,4R)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide
SMILES[H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@@H](S(C)(=O)=O)CN2C(=O)CNC(=O)c2ncc(-c3ccccc3)cc2F)c1
InChIInChI=1S/C27H29FN6O5S2/c1-15(22-9-18(14-40-22)25(29)30)33-26(36)21-10-19(41(2,38)39)13-34(21)23(35)12-32-27(37)24-20(28)8-17(11-31-24)16-6-4-3-5-7-16/h3-9,11,14-15,19,21H,10,12-13H2,1-2H3,(H3,29,30)(H,32,37)(H,33,36)/t15-,19-,21+/m1/s1
InChIKeyZFGJTOSPJSQVLD-VMRPVKRXSA-N
MW600.70 g/mol
LogP1.85
Rot. Bonds9

About N-[2-[(2S,4R)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide

N-[2-[(2S,4R)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide (PubChem CID 169198342) has the molecular formula C27H29FN6O5S2 and a molecular weight of 600.70 g/mol. Its IUPAC name is N-[2-[(2S,4R)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S,4R)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide
PubChem CID169198342
Molecular FormulaC27H29FN6O5S2
Molecular Weight600.70 g/mol
Exact Mass600.16
IUPAC NameN-[2-[(2S,4R)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide
SMILES[H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@@H](S(C)(=O)=O)CN2C(=O)CNC(=O)c2ncc(-c3ccccc3)cc2F)c1
InChIInChI=1S/C27H29FN6O5S2/c1-15(22-9-18(14-40-22)25(29)30)33-26(36)21-10-19(41(2,38)39)13-34(21)23(35)12-32-27(37)24-20(28)8-17(11-31-24)16-6-4-3-5-7-16/h3-9,11,14-15,19,21H,10,12-13H2,1-2H3,(H3,29,30)(H,32,37)(H,33,36)/t15-,19-,21+/m1/s1
InChIKeyZFGJTOSPJSQVLD-VMRPVKRXSA-N
XLogP1.85
TPSA175.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.70
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 N-[2-[(2S,4R)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide?
The IUPAC name of N-[2-[(2S,4R)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide (CID 169198342) is N-[2-[(2S,4R)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide.
What is the SMILES notation for N-[2-[(2S,4R)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide?
The canonical SMILES for N-[2-[(2S,4R)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide is [H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@@H](S(C)(=O)=O)CN2C(=O)CNC(=O)c2ncc(-c3ccccc3)cc2F)c1.
What is the InChIKey of N-[2-[(2S,4R)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide?
The InChIKey is ZFGJTOSPJSQVLD-VMRPVKRXSA-N. The full InChI is InChI=1S/C27H29FN6O5S2/c1-15(22-9-18(14-40-22)25(29)30)33-26(36)21-10-19(41(2,38)39)13-34(21)23(35)12-32-27(37)24-20(28)8-17(11-31-24)16-6-4-3-5-7-16/h3-9,11,14-15,19,21H,10,12-13H2,1-2H3,(H3,29,30)(H,32,37)(H,33,36)/t15-,19-,21+/m1/s1.
What are the key properties of N-[2-[(2S,4R)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide?
N-[2-[(2S,4R)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide has a molecular weight of 600.70 g/mol, XLogP of 1.85, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,4R)-2-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide is sourced from PubChem (CID 169198342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).