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

C27H29FN6O6S2 — CID 170165343

IUPACN-[2-[(2S,4R)-2-[[1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide
SMILES[H]/N=C(\N)c1csc(C(CO)NC(=O)[C@@H]2C[C@@H](S(C)(=O)=O)CN2C(=O)CNC(=O)c2ncc(-c3ccccc3)cc2F)c1
InChIInChI=1S/C27H29FN6O6S2/c1-42(39,40)18-9-21(26(37)33-20(13-35)22-8-17(14-41-22)25(29)30)34(12-18)23(36)11-32-27(38)24-19(28)7-16(10-31-24)15-5-3-2-4-6-15/h2-8,10,14,18,20-21,35H,9,11-13H2,1H3,(H3,29,30)(H,32,38)(H,33,37)/t18-,20?,21+/m1/s1
InChIKeyDVCAFNDXIKZLPM-IZWFHCBGSA-N
MW616.70 g/mol
LogP0.83
Rot. Bonds10

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

N-[2-[(2S,4R)-2-[[1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide (PubChem CID 170165343) has the molecular formula C27H29FN6O6S2 and a molecular weight of 616.70 g/mol. Its IUPAC name is N-[2-[(2S,4R)-2-[[1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S,4R)-2-[[1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide
PubChem CID170165343
Molecular FormulaC27H29FN6O6S2
Molecular Weight616.70 g/mol
Exact Mass616.16
IUPAC NameN-[2-[(2S,4R)-2-[[1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide
SMILES[H]/N=C(\N)c1csc(C(CO)NC(=O)[C@@H]2C[C@@H](S(C)(=O)=O)CN2C(=O)CNC(=O)c2ncc(-c3ccccc3)cc2F)c1
InChIInChI=1S/C27H29FN6O6S2/c1-42(39,40)18-9-21(26(37)33-20(13-35)22-8-17(14-41-22)25(29)30)34(12-18)23(36)11-32-27(38)24-19(28)7-16(10-31-24)15-5-3-2-4-6-15/h2-8,10,14,18,20-21,35H,9,11-13H2,1H3,(H3,29,30)(H,32,38)(H,33,37)/t18-,20?,21+/m1/s1
InChIKeyDVCAFNDXIKZLPM-IZWFHCBGSA-N
XLogP0.83
TPSA195.64 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.70
LogP ≤ 50.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-[[1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide?
The IUPAC name of N-[2-[(2S,4R)-2-[[1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide (CID 170165343) is N-[2-[(2S,4R)-2-[[1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide.
What is the SMILES notation for N-[2-[(2S,4R)-2-[[1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide?
The canonical SMILES for N-[2-[(2S,4R)-2-[[1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide is [H]/N=C(\N)c1csc(C(CO)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-[[1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide?
The InChIKey is DVCAFNDXIKZLPM-IZWFHCBGSA-N. The full InChI is InChI=1S/C27H29FN6O6S2/c1-42(39,40)18-9-21(26(37)33-20(13-35)22-8-17(14-41-22)25(29)30)34(12-18)23(36)11-32-27(38)24-19(28)7-16(10-31-24)15-5-3-2-4-6-15/h2-8,10,14,18,20-21,35H,9,11-13H2,1H3,(H3,29,30)(H,32,38)(H,33,37)/t18-,20?,21+/m1/s1.
What are the key properties of N-[2-[(2S,4R)-2-[[1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide?
N-[2-[(2S,4R)-2-[[1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide has a molecular weight of 616.70 g/mol, XLogP of 0.83, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,4R)-2-[[1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamoyl]-4-methylsulfonylpyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-5-phenylpyridine-2-carboxamide is sourced from PubChem (CID 170165343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).