2-methyl-3-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl]piperidin-4-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid

C28H41N5O4 — CID 71191371

About 2-methyl-3-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl]piperidin-4-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid

2-methyl-3-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl]piperidin-4-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid (PubChem CID 71191371) has the molecular formula C28H41N5O4 and a molecular weight of 511.67 g/mol. Its IUPAC name is 2-methyl-3-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl]piperidin-4-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-methyl-3-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl]piperidin-4-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid
• PubChem CID: 71191371
• Molecular Formula: C28H41N5O4
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.32
• IUPAC Name: 2-methyl-3-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl]piperidin-4-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid
• SMILES: Cc1nc2c(n1C1CCN(C(C)C[C@H](NC(=O)OC(C)(C)C)c3ccccc3)CC1)CN(C(=O)O)CC2
• InChI: InChI=1S/C28H41N5O4/c1-19(17-24(21-9-7-6-8-10-21)30-26(34)37-28(3,4)5)31-14-11-22(12-15-31)33-20(2)29-23-13-16-32(27(35)36)18-25(23)33/h6-10,19,22,24H,11-18H2,1-5H3,(H,30,34)(H,35,36)/t19?,24-/m0/s1
• InChIKey: GZELATSRPFWKMB-WIIYFNMSSA-N
• XLogP: 4.91
• TPSA: 99.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl]piperidin-4-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid?

The IUPAC name of 2-methyl-3-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl]piperidin-4-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid (CID 71191371) is 2-methyl-3-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl]piperidin-4-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid.

What is the SMILES notation for 2-methyl-3-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl]piperidin-4-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid?

The canonical SMILES for 2-methyl-3-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl]piperidin-4-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid is Cc1nc2c(n1C1CCN(C(C)C[C@H](NC(=O)OC(C)(C)C)c3ccccc3)CC1)CN(C(=O)O)CC2.

What is the InChIKey of 2-methyl-3-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl]piperidin-4-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid?

The InChIKey is GZELATSRPFWKMB-WIIYFNMSSA-N. The full InChI is InChI=1S/C28H41N5O4/c1-19(17-24(21-9-7-6-8-10-21)30-26(34)37-28(3,4)5)31-14-11-22(12-15-31)33-20(2)29-23-13-16-32(27(35)36)18-25(23)33/h6-10,19,22,24H,11-18H2,1-5H3,(H,30,34)(H,35,36)/t19?,24-/m0/s1.

What are the key properties of 2-methyl-3-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl]piperidin-4-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid?

2-methyl-3-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl]piperidin-4-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid has a molecular weight of 511.67 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[1-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl]piperidin-4-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 71191371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).