2-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]-N-[[(2S,3S)-3-phenylpiperidin-2-yl]methyl]pyridine-4-carboxamide;(2S,3S)-N-[[2-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl]-3-phenylpiperidine-2-carboxamide

C56H82N10O8S2 — CID 87546679

About 2-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]-N-[[(2S,3S)-3-phenylpiperidin-2-yl]methyl]pyridine-4-carboxamide;(2S,3S)-N-[[2-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl]-3-phenylpiperidine-2-carboxamide

2-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]-N-[[(2S,3S)-3-phenylpiperidin-2-yl]methyl]pyridine-4-carboxamide;(2S,3S)-N-[[2-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl]-3-phenylpiperidine-2-carboxamide (PubChem CID 87546679) has the molecular formula C56H82N10O8S2 and a molecular weight of 1087.47 g/mol. Its IUPAC name is 2-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]-N-[[(2S,3S)-3-phenylpiperidin-2-yl]methyl]pyridine-4-carboxamide;(2S,3S)-N-[[2-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl]-3-phenylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: 2-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]-N-[[(2S,3S)-3-phenylpiperidin-2-yl]methyl]pyridine-4-carboxamide;(2S,3S)-N-[[2-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl]-3-phenylpiperidine-2-carboxamide
• PubChem CID: 87546679
• Molecular Formula: C56H82N10O8S2
• Molecular Weight: 1087.47 g/mol
• Exact Mass: 1086.58
• IUPAC Name: 2-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]-N-[[(2S,3S)-3-phenylpiperidin-2-yl]methyl]pyridine-4-carboxamide;(2S,3S)-N-[[2-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl]-3-phenylpiperidine-2-carboxamide
• SMILES: COCCN(C[C@H]1C[C@@H]1C)c1cc(C(=O)NC[C@H]2NCCC[C@H]2c2ccccc2)cc(N(C)S(C)(=O)=O)n1.COCCN(C[C@H]1C[C@@H]1C)c1cc(CNC(=O)[C@H]2NCCC[C@H]2c2ccccc2)cc(N(C)S(C)(=O)=O)n1
• InChI: InChI=1S/2C28H41N5O4S/c1-20-15-23(20)19-33(13-14-37-3)26-17-21(16-25(31-26)32(2)38(4,35)36)18-30-28(34)27-24(11-8-12-29-27)22-9-6-5-7-10-22;1-20-15-23(20)19-33(13-14-37-3)27-17-22(16-26(31-27)32(2)38(4,35)36)28(34)30-18-25-24(11-8-12-29-25)21-9-6-5-7-10-21/h5-7,9-10,16-17,20,23-24,27,29H,8,11-15,18-19H2,1-4H3,(H,30,34);5-7,9-10,16-17,20,23-25,29H,8,11-15,18-19H2,1-4H3,(H,30,34)/t20-,23+,24-,27-;20-,23+,24-,25+/m00/s1
• InChIKey: CSXNUBUARFRRSL-OALIASTFSA-N
• XLogP: 5.59
• TPSA: 207.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.47
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]-N-[[(2S,3S)-3-phenylpiperidin-2-yl]methyl]pyridine-4-carboxamide;(2S,3S)-N-[[2-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl]-3-phenylpiperidine-2-carboxamide?

The IUPAC name of 2-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]-N-[[(2S,3S)-3-phenylpiperidin-2-yl]methyl]pyridine-4-carboxamide;(2S,3S)-N-[[2-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl]-3-phenylpiperidine-2-carboxamide (CID 87546679) is 2-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]-N-[[(2S,3S)-3-phenylpiperidin-2-yl]methyl]pyridine-4-carboxamide;(2S,3S)-N-[[2-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl]-3-phenylpiperidine-2-carboxamide.

What is the SMILES notation for 2-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]-N-[[(2S,3S)-3-phenylpiperidin-2-yl]methyl]pyridine-4-carboxamide;(2S,3S)-N-[[2-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl]-3-phenylpiperidine-2-carboxamide?

The canonical SMILES for 2-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]-N-[[(2S,3S)-3-phenylpiperidin-2-yl]methyl]pyridine-4-carboxamide;(2S,3S)-N-[[2-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl]-3-phenylpiperidine-2-carboxamide is COCCN(C[C@H]1C[C@@H]1C)c1cc(C(=O)NC[C@H]2NCCC[C@H]2c2ccccc2)cc(N(C)S(C)(=O)=O)n1.COCCN(C[C@H]1C[C@@H]1C)c1cc(CNC(=O)[C@H]2NCCC[C@H]2c2ccccc2)cc(N(C)S(C)(=O)=O)n1.

What is the InChIKey of 2-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]-N-[[(2S,3S)-3-phenylpiperidin-2-yl]methyl]pyridine-4-carboxamide;(2S,3S)-N-[[2-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl]-3-phenylpiperidine-2-carboxamide?

The InChIKey is CSXNUBUARFRRSL-OALIASTFSA-N. The full InChI is InChI=1S/2C28H41N5O4S/c1-20-15-23(20)19-33(13-14-37-3)26-17-21(16-25(31-26)32(2)38(4,35)36)18-30-28(34)27-24(11-8-12-29-27)22-9-6-5-7-10-22;1-20-15-23(20)19-33(13-14-37-3)27-17-22(16-26(31-27)32(2)38(4,35)36)28(34)30-18-25-24(11-8-12-29-25)21-9-6-5-7-10-21/h5-7,9-10,16-17,20,23-24,27,29H,8,11-15,18-19H2,1-4H3,(H,30,34);5-7,9-10,16-17,20,23-25,29H,8,11-15,18-19H2,1-4H3,(H,30,34)/t20-,23+,24-,27-;20-,23+,24-,25+/m00/s1.

What are the key properties of 2-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]-N-[[(2S,3S)-3-phenylpiperidin-2-yl]methyl]pyridine-4-carboxamide;(2S,3S)-N-[[2-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl]-3-phenylpiperidine-2-carboxamide?

2-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]-N-[[(2S,3S)-3-phenylpiperidin-2-yl]methyl]pyridine-4-carboxamide;(2S,3S)-N-[[2-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl]-3-phenylpiperidine-2-carboxamide has a molecular weight of 1087.47 g/mol, XLogP of 5.59, 24 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]-N-[[(2S,3S)-3-phenylpiperidin-2-yl]methyl]pyridine-4-carboxamide;(2S,3S)-N-[[2-[2-methoxyethyl-[[(1S,2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]methyl]-3-phenylpiperidine-2-carboxamide is sourced from PubChem (CID 87546679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).