4-[[(2S)-3-[(2R)-2-[6-[(4-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride

C29H32F2N6O5S — CID 155523271

IUPAC4-[[(2S)-3-[(2R)-2-[6-[(4-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride
SMILESCN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@@H]1c1cncc(Cc2ccc(F)cc2)n1
InChIInChI=1S/C29H32F2N6O5S/c1-18(32-2)27(38)36-25(17-34-28(39)20-7-11-23(12-8-20)43(31,41)42)29(40)37-13-3-4-26(37)24-16-33-15-22(35-24)14-19-5-9-21(30)10-6-19/h5-12,15-16,18,25-26,32H,3-4,13-14,17H2,1-2H3,(H,34,39)(H,36,38)/t18-,25-,26+/m0/s1
InChIKeyNUQBJGMKSYEDBZ-LGIRGXTLSA-N
MW614.68 g/mol
LogP2.05
Rot. Bonds11

About 4-[[(2S)-3-[(2R)-2-[6-[(4-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride

4-[[(2S)-3-[(2R)-2-[6-[(4-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride (PubChem CID 155523271) has the molecular formula C29H32F2N6O5S and a molecular weight of 614.68 g/mol. Its IUPAC name is 4-[[(2S)-3-[(2R)-2-[6-[(4-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[[(2S)-3-[(2R)-2-[6-[(4-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride
PubChem CID155523271
Molecular FormulaC29H32F2N6O5S
Molecular Weight614.68 g/mol
Exact Mass614.21
IUPAC Name4-[[(2S)-3-[(2R)-2-[6-[(4-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride
SMILESCN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@@H]1c1cncc(Cc2ccc(F)cc2)n1
InChIInChI=1S/C29H32F2N6O5S/c1-18(32-2)27(38)36-25(17-34-28(39)20-7-11-23(12-8-20)43(31,41)42)29(40)37-13-3-4-26(37)24-16-33-15-22(35-24)14-19-5-9-21(30)10-6-19/h5-12,15-16,18,25-26,32H,3-4,13-14,17H2,1-2H3,(H,34,39)(H,36,38)/t18-,25-,26+/m0/s1
InChIKeyNUQBJGMKSYEDBZ-LGIRGXTLSA-N
XLogP2.05
TPSA150.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.68
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-3-[(2R)-2-[6-[(4-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[[(2S)-3-[(2R)-2-[6-[(4-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride (CID 155523271) is 4-[[(2S)-3-[(2R)-2-[6-[(4-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[[(2S)-3-[(2R)-2-[6-[(4-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[[(2S)-3-[(2R)-2-[6-[(4-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride is CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@@H]1c1cncc(Cc2ccc(F)cc2)n1.
What is the InChIKey of 4-[[(2S)-3-[(2R)-2-[6-[(4-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride?
The InChIKey is NUQBJGMKSYEDBZ-LGIRGXTLSA-N. The full InChI is InChI=1S/C29H32F2N6O5S/c1-18(32-2)27(38)36-25(17-34-28(39)20-7-11-23(12-8-20)43(31,41)42)29(40)37-13-3-4-26(37)24-16-33-15-22(35-24)14-19-5-9-21(30)10-6-19/h5-12,15-16,18,25-26,32H,3-4,13-14,17H2,1-2H3,(H,34,39)(H,36,38)/t18-,25-,26+/m0/s1.
What are the key properties of 4-[[(2S)-3-[(2R)-2-[6-[(4-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride?
4-[[(2S)-3-[(2R)-2-[6-[(4-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride has a molecular weight of 614.68 g/mol, XLogP of 2.05, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-3-[(2R)-2-[6-[(4-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 155523271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).