N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide

C27H35N3O4 — CID 93197863

About N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide

N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide (PubChem CID 93197863) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
• PubChem CID: 93197863
• Molecular Formula: C27H35N3O4
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.26
• IUPAC Name: N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
• SMILES: CC[C@H](C)NC(=O)[C@H](NC(=O)c1ccccc1C)C1CCN(C(=O)c2cccc(OC)c2)CC1
• InChI: InChI=1S/C27H35N3O4/c1-5-19(3)28-26(32)24(29-25(31)23-12-7-6-9-18(23)2)20-13-15-30(16-14-20)27(33)21-10-8-11-22(17-21)34-4/h6-12,17,19-20,24H,5,13-16H2,1-4H3,(H,28,32)(H,29,31)/t19-,24+/m0/s1
• InChIKey: XQXSVHWQUBWJCQ-YADARESESA-N
• XLogP: 3.57
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide?

The IUPAC name of N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide (CID 93197863) is N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide.

What is the SMILES notation for N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide?

The canonical SMILES for N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide is CC[C@H](C)NC(=O)[C@H](NC(=O)c1ccccc1C)C1CCN(C(=O)c2cccc(OC)c2)CC1.

What is the InChIKey of N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide?

The InChIKey is XQXSVHWQUBWJCQ-YADARESESA-N. The full InChI is InChI=1S/C27H35N3O4/c1-5-19(3)28-26(32)24(29-25(31)23-12-7-6-9-18(23)2)20-13-15-30(16-14-20)27(33)21-10-8-11-22(17-21)34-4/h6-12,17,19-20,24H,5,13-16H2,1-4H3,(H,28,32)(H,29,31)/t19-,24+/m0/s1.

What are the key properties of N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide?

N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide has a molecular weight of 465.59 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide is sourced from PubChem (CID 93197863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).