(3R,5S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methoxypiperidine-1-carboxylic acid

C34H34N6O6S — CID 175021387

About (3R,5S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methoxypiperidine-1-carboxylic acid

(3R,5S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methoxypiperidine-1-carboxylic acid (PubChem CID 175021387) has the molecular formula C34H34N6O6S and a molecular weight of 654.75 g/mol. Its IUPAC name is (3R,5S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methoxypiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R,5S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methoxypiperidine-1-carboxylic acid
• PubChem CID: 175021387
• Molecular Formula: C34H34N6O6S
• Molecular Weight: 654.75 g/mol
• Exact Mass: 654.23
• IUPAC Name: (3R,5S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methoxypiperidine-1-carboxylic acid
• SMILES: CO[C@H]1C[C@@H](Nc2nccc(-c3cccnc3Oc3c(C)ccc4c(NS(=O)(=O)Cc5ccccc5)cccc34)n2)CN(C(=O)O)C1
• InChI: InChI=1S/C34H34N6O6S/c1-22-13-14-26-27(10-6-12-30(26)39-47(43,44)21-23-8-4-3-5-9-23)31(22)46-32-28(11-7-16-35-32)29-15-17-36-33(38-29)37-24-18-25(45-2)20-40(19-24)34(41)42/h3-17,24-25,39H,18-21H2,1-2H3,(H,41,42)(H,36,37,38)/t24-,25+/m1/s1
• InChIKey: KBZVMGGPEGEQND-RPBOFIJWSA-N
• XLogP: 5.91
• TPSA: 155.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.75
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methoxypiperidine-1-carboxylic acid?

The IUPAC name of (3R,5S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methoxypiperidine-1-carboxylic acid (CID 175021387) is (3R,5S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methoxypiperidine-1-carboxylic acid.

What is the SMILES notation for (3R,5S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methoxypiperidine-1-carboxylic acid?

The canonical SMILES for (3R,5S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methoxypiperidine-1-carboxylic acid is CO[C@H]1C[C@@H](Nc2nccc(-c3cccnc3Oc3c(C)ccc4c(NS(=O)(=O)Cc5ccccc5)cccc34)n2)CN(C(=O)O)C1.

What is the InChIKey of (3R,5S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methoxypiperidine-1-carboxylic acid?

The InChIKey is KBZVMGGPEGEQND-RPBOFIJWSA-N. The full InChI is InChI=1S/C34H34N6O6S/c1-22-13-14-26-27(10-6-12-30(26)39-47(43,44)21-23-8-4-3-5-9-23)31(22)46-32-28(11-7-16-35-32)29-15-17-36-33(38-29)37-24-18-25(45-2)20-40(19-24)34(41)42/h3-17,24-25,39H,18-21H2,1-2H3,(H,41,42)(H,36,37,38)/t24-,25+/m1/s1.

What are the key properties of (3R,5S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methoxypiperidine-1-carboxylic acid?

(3R,5S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methoxypiperidine-1-carboxylic acid has a molecular weight of 654.75 g/mol, XLogP of 5.91, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methoxypiperidine-1-carboxylic acid is sourced from PubChem (CID 175021387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).