(2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;(2R)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis((2R)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis(sulfur dioxide)

C162H190N30O12S2 — CID 161458487

IUPAC(2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;(2R)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis((2R)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis(sulfur dioxide)
SMILESCOc1cccc([C@@H](NCCc2ccc(C)cc2)C(=O)Nc2ccc(-c3cnn(C)c3)cn2)c1.COc1cccc([C@H](NCCc2ccc(C)cc2)C(=O)Nc2ccc(-c3cnn(C)c3)cn2)c1.Cc1ccc(CCN[C@@H](C(=O)Nc2ccc(N3CCN(C)CC3)cn2)c2ccccc2)cc1.Cc1ccc(CCN[C@@H](C(=O)Nc2ccc(N3CCN(C)CC3)cn2)c2ccccc2)cc1.Cc1ccc(CCN[C@H](C(=O)Nc2ccc(N3CCN(C)CC3)cn2)c2ccccc2)cc1.Cc1ccc(CCN[C@H](C(=O)Nc2ccc(N3CCN(C)CC3)cn2)c2ccccc2)cc1.O=S=O.O=S=O
InChIInChI=1S/2C27H29N5O2.4C27H33N5O.2O2S/c2*1-19-7-9-20(10-8-19)13-14-28-26(21-5-4-6-24(15-21)34-3)27(33)31-25-12-11-22(16-29-25)23-17-30-32(2)18-23;4*1-21-8-10-22(11-9-21)14-15-28-26(23-6-4-3-5-7-23)27(33)30-25-13-12-24(20-29-25)32-18-16-31(2)17-19-32;2*1-3-2/h2*4-12,15-18,26,28H,13-14H2,1-3H3,(H,29,31,33);4*3-13,20,26,28H,14-19H2,1-2H3,(H,29,30,33);;/t6*26-;;/m101100../s1
InChIKeyWBMCUSLHVHMCJO-NUYLZHPVSA-N
MW2813.63 g/mol
LogP21.90
Rot. Bonds50

About (2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;(2R)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis((2R)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis(sulfur dioxide)

(2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;(2R)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis((2R)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis(sulfur dioxide) (PubChem CID 161458487) has the molecular formula C162H190N30O12S2 and a molecular weight of 2813.63 g/mol. Its IUPAC name is (2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;(2R)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis((2R)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis(sulfur dioxide).

Molecular Properties

Compound Name(2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;(2R)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis((2R)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis(sulfur dioxide)
PubChem CID161458487
Molecular FormulaC162H190N30O12S2
Molecular Weight2813.63 g/mol
Exact Mass2811.46
IUPAC Name(2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;(2R)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis((2R)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis(sulfur dioxide)
SMILESCOc1cccc([C@@H](NCCc2ccc(C)cc2)C(=O)Nc2ccc(-c3cnn(C)c3)cn2)c1.COc1cccc([C@H](NCCc2ccc(C)cc2)C(=O)Nc2ccc(-c3cnn(C)c3)cn2)c1.Cc1ccc(CCN[C@@H](C(=O)Nc2ccc(N3CCN(C)CC3)cn2)c2ccccc2)cc1.Cc1ccc(CCN[C@@H](C(=O)Nc2ccc(N3CCN(C)CC3)cn2)c2ccccc2)cc1.Cc1ccc(CCN[C@H](C(=O)Nc2ccc(N3CCN(C)CC3)cn2)c2ccccc2)cc1.Cc1ccc(CCN[C@H](C(=O)Nc2ccc(N3CCN(C)CC3)cn2)c2ccccc2)cc1.O=S=O.O=S=O
InChIInChI=1S/2C27H29N5O2.4C27H33N5O.2O2S/c2*1-19-7-9-20(10-8-19)13-14-28-26(21-5-4-6-24(15-21)34-3)27(33)31-25-12-11-22(16-29-25)23-17-30-32(2)18-23;4*1-21-8-10-22(11-9-21)14-15-28-26(23-6-4-3-5-7-23)27(33)30-25-13-12-24(20-29-25)32-18-16-31(2)17-19-32;2*1-3-2/h2*4-12,15-18,26,28H,13-14H2,1-3H3,(H,29,31,33);4*3-13,20,26,28H,14-19H2,1-2H3,(H,29,30,33);;/t6*26-;;/m101100../s1
InChIKeyWBMCUSLHVHMCJO-NUYLZHPVSA-N
XLogP21.90
TPSA472.42 Ų
H-Bond Donors12
H-Bond Acceptors36
Rotatable Bonds50
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002813.63
LogP ≤ 521.90
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1036

Analyze (2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;(2R)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis((2R)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis(sulfur dioxide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;(2R)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis((2R)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis(sulfur dioxide)?
The IUPAC name of (2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;(2R)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis((2R)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis(sulfur dioxide) (CID 161458487) is (2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;(2R)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis((2R)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis(sulfur dioxide).
What is the SMILES notation for (2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;(2R)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis((2R)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis(sulfur dioxide)?
The canonical SMILES for (2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;(2R)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis((2R)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis(sulfur dioxide) is COc1cccc([C@@H](NCCc2ccc(C)cc2)C(=O)Nc2ccc(-c3cnn(C)c3)cn2)c1.COc1cccc([C@H](NCCc2ccc(C)cc2)C(=O)Nc2ccc(-c3cnn(C)c3)cn2)c1.Cc1ccc(CCN[C@@H](C(=O)Nc2ccc(N3CCN(C)CC3)cn2)c2ccccc2)cc1.Cc1ccc(CCN[C@@H](C(=O)Nc2ccc(N3CCN(C)CC3)cn2)c2ccccc2)cc1.Cc1ccc(CCN[C@H](C(=O)Nc2ccc(N3CCN(C)CC3)cn2)c2ccccc2)cc1.Cc1ccc(CCN[C@H](C(=O)Nc2ccc(N3CCN(C)CC3)cn2)c2ccccc2)cc1.O=S=O.O=S=O.
What is the InChIKey of (2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;(2R)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis((2R)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis(sulfur dioxide)?
The InChIKey is WBMCUSLHVHMCJO-NUYLZHPVSA-N. The full InChI is InChI=1S/2C27H29N5O2.4C27H33N5O.2O2S/c2*1-19-7-9-20(10-8-19)13-14-28-26(21-5-4-6-24(15-21)34-3)27(33)31-25-12-11-22(16-29-25)23-17-30-32(2)18-23;4*1-21-8-10-22(11-9-21)14-15-28-26(23-6-4-3-5-7-23)27(33)30-25-13-12-24(20-29-25)32-18-16-31(2)17-19-32;2*1-3-2/h2*4-12,15-18,26,28H,13-14H2,1-3H3,(H,29,31,33);4*3-13,20,26,28H,14-19H2,1-2H3,(H,29,30,33);;/t6*26-;;/m101100../s1.
What are the key properties of (2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;(2R)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis((2R)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis(sulfur dioxide)?
(2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;(2R)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis((2R)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis(sulfur dioxide) has a molecular weight of 2813.63 g/mol, XLogP of 21.90, 50 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;(2R)-2-(3-methoxyphenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide;bis((2S)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis((2R)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide);bis(sulfur dioxide) is sourced from PubChem (CID 161458487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).