2-[[(2R)-butan-2-yl]amino]-4-N-[(5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide

C29H37N5O3 — CID 91885503

About 2-[[(2R)-butan-2-yl]amino]-4-N-[(5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide

2-[[(2R)-butan-2-yl]amino]-4-N-[(5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide (PubChem CID 91885503) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is 2-[[(2R)-butan-2-yl]amino]-4-N-[(5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 2-[[(2R)-butan-2-yl]amino]-4-N-[(5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide
• PubChem CID: 91885503
• Molecular Formula: C29H37N5O3
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.29
• IUPAC Name: 2-[[(2R)-butan-2-yl]amino]-4-N-[(5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide
• SMILES: CC[C@@H](C)Nc1cc(C(=O)NC2CC3CC[C@@H](C2)N3c2ccc(C(=O)C3CC3)cn2)c(C)cc1C(N)=O
• InChI: InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17-,20?,21+,22?/m1/s1
• InChIKey: LHGWWAFKVCIILM-FOXKFOACSA-N
• XLogP: 4.22
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-butan-2-yl]amino]-4-N-[(5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide?

The IUPAC name of 2-[[(2R)-butan-2-yl]amino]-4-N-[(5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide (CID 91885503) is 2-[[(2R)-butan-2-yl]amino]-4-N-[(5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide.

What is the SMILES notation for 2-[[(2R)-butan-2-yl]amino]-4-N-[(5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide?

The canonical SMILES for 2-[[(2R)-butan-2-yl]amino]-4-N-[(5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide is CC[C@@H](C)Nc1cc(C(=O)NC2CC3CC[C@@H](C2)N3c2ccc(C(=O)C3CC3)cn2)c(C)cc1C(N)=O.

What is the InChIKey of 2-[[(2R)-butan-2-yl]amino]-4-N-[(5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide?

The InChIKey is LHGWWAFKVCIILM-FOXKFOACSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17-,20?,21+,22?/m1/s1.

What are the key properties of 2-[[(2R)-butan-2-yl]amino]-4-N-[(5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide?

2-[[(2R)-butan-2-yl]amino]-4-N-[(5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide has a molecular weight of 503.65 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-butan-2-yl]amino]-4-N-[(5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 91885503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).