(2S,4R)-1-[5-chloro-3-(3-methyl-2-pyridinyl)-1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;methanesulfonic acid

C28H32ClN5O8S2 — CID 87247102

IUPAC(2S,4R)-1-[5-chloro-3-(3-methyl-2-pyridinyl)-1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1ccc(S(=O)(=O)N2C(=O)C(c3ncccc3C)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)nc1
InChIInChI=1S/C27H28ClN5O5S.CH4O3S/c1-16-7-10-23(30-14-16)39(37,38)33-21-9-8-18(28)12-20(21)27(26(33)36,24-17(2)6-5-11-29-24)32-15-19(34)13-22(32)25(35)31(3)4;1-5(2,3)4/h5-12,14,19,22,34H,13,15H2,1-4H3;1H3,(H,2,3,4)/t19-,22+,27?;/m1./s1
InChIKeyVRBUWHUGWPIOQN-IENYHCIPSA-N
MW666.18 g/mol
LogP1.75
Rot. Bonds5

About (2S,4R)-1-[5-chloro-3-(3-methyl-2-pyridinyl)-1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;methanesulfonic acid

(2S,4R)-1-[5-chloro-3-(3-methyl-2-pyridinyl)-1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;methanesulfonic acid (PubChem CID 87247102) has the molecular formula C28H32ClN5O8S2 and a molecular weight of 666.18 g/mol. Its IUPAC name is (2S,4R)-1-[5-chloro-3-(3-methyl-2-pyridinyl)-1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;methanesulfonic acid.

Molecular Properties

Compound Name(2S,4R)-1-[5-chloro-3-(3-methyl-2-pyridinyl)-1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;methanesulfonic acid
PubChem CID87247102
Molecular FormulaC28H32ClN5O8S2
Molecular Weight666.18 g/mol
Exact Mass665.14
IUPAC Name(2S,4R)-1-[5-chloro-3-(3-methyl-2-pyridinyl)-1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1ccc(S(=O)(=O)N2C(=O)C(c3ncccc3C)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)nc1
InChIInChI=1S/C27H28ClN5O5S.CH4O3S/c1-16-7-10-23(30-14-16)39(37,38)33-21-9-8-18(28)12-20(21)27(26(33)36,24-17(2)6-5-11-29-24)32-15-19(34)13-22(32)25(35)31(3)4;1-5(2,3)4/h5-12,14,19,22,34H,13,15H2,1-4H3;1H3,(H,2,3,4)/t19-,22+,27?;/m1./s1
InChIKeyVRBUWHUGWPIOQN-IENYHCIPSA-N
XLogP1.75
TPSA178.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.18
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-chloro-3-(3-methyl-2-pyridinyl)-1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;methanesulfonic acid?
The IUPAC name of (2S,4R)-1-[5-chloro-3-(3-methyl-2-pyridinyl)-1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;methanesulfonic acid (CID 87247102) is (2S,4R)-1-[5-chloro-3-(3-methyl-2-pyridinyl)-1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;methanesulfonic acid.
What is the SMILES notation for (2S,4R)-1-[5-chloro-3-(3-methyl-2-pyridinyl)-1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;methanesulfonic acid?
The canonical SMILES for (2S,4R)-1-[5-chloro-3-(3-methyl-2-pyridinyl)-1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;methanesulfonic acid is CS(=O)(=O)O.Cc1ccc(S(=O)(=O)N2C(=O)C(c3ncccc3C)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)nc1.
What is the InChIKey of (2S,4R)-1-[5-chloro-3-(3-methyl-2-pyridinyl)-1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;methanesulfonic acid?
The InChIKey is VRBUWHUGWPIOQN-IENYHCIPSA-N. The full InChI is InChI=1S/C27H28ClN5O5S.CH4O3S/c1-16-7-10-23(30-14-16)39(37,38)33-21-9-8-18(28)12-20(21)27(26(33)36,24-17(2)6-5-11-29-24)32-15-19(34)13-22(32)25(35)31(3)4;1-5(2,3)4/h5-12,14,19,22,34H,13,15H2,1-4H3;1H3,(H,2,3,4)/t19-,22+,27?;/m1./s1.
What are the key properties of (2S,4R)-1-[5-chloro-3-(3-methyl-2-pyridinyl)-1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;methanesulfonic acid?
(2S,4R)-1-[5-chloro-3-(3-methyl-2-pyridinyl)-1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;methanesulfonic acid has a molecular weight of 666.18 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[5-chloro-3-(3-methyl-2-pyridinyl)-1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;methanesulfonic acid is sourced from PubChem (CID 87247102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).