N-[(2S)-1-[[(1S)-1-(3-cyclononyl-1,2-dihydrobenzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazolidine-3-carboxamide

C33H52N6O4 — CID 166980358

About N-[(2S)-1-[[(1S)-1-(3-cyclononyl-1,2-dihydrobenzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazolidine-3-carboxamide

N-[(2S)-1-[[(1S)-1-(3-cyclononyl-1,2-dihydrobenzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazolidine-3-carboxamide (PubChem CID 166980358) has the molecular formula C33H52N6O4 and a molecular weight of 596.82 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-(3-cyclononyl-1,2-dihydrobenzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1S)-1-(3-cyclononyl-1,2-dihydrobenzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazolidine-3-carboxamide
• PubChem CID: 166980358
• Molecular Formula: C33H52N6O4
• Molecular Weight: 596.82 g/mol
• Exact Mass: 596.41
• IUPAC Name: N-[(2S)-1-[[(1S)-1-(3-cyclononyl-1,2-dihydrobenzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazolidine-3-carboxamide
• SMILES: CC1CC(C(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)N[C@@H](C)C2Nc3ccccc3N2C2CCCCCCCC2)NO1
• InChI: InChI=1S/C33H52N6O4/c1-22-14-12-13-19-38(22)30(40)21-27(36-33(42)28-20-23(2)43-37-28)32(41)34-24(3)31-35-26-17-10-11-18-29(26)39(31)25-15-8-6-4-5-7-9-16-25/h10-11,17-18,22-25,27-28,31,35,37H,4-9,12-16,19-21H2,1-3H3,(H,34,41)(H,36,42)/t22-,23?,24-,27-,28?,31?/m0/s1
• InChIKey: GVWPLXRESGGMDC-SZYQSBQDSA-N
• XLogP: 4.21
• TPSA: 115.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.82
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-(3-cyclononyl-1,2-dihydrobenzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazolidine-3-carboxamide?

The IUPAC name of N-[(2S)-1-[[(1S)-1-(3-cyclononyl-1,2-dihydrobenzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazolidine-3-carboxamide (CID 166980358) is N-[(2S)-1-[[(1S)-1-(3-cyclononyl-1,2-dihydrobenzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazolidine-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(1S)-1-(3-cyclononyl-1,2-dihydrobenzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(1S)-1-(3-cyclononyl-1,2-dihydrobenzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazolidine-3-carboxamide is CC1CC(C(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)N[C@@H](C)C2Nc3ccccc3N2C2CCCCCCCC2)NO1.

What is the InChIKey of N-[(2S)-1-[[(1S)-1-(3-cyclononyl-1,2-dihydrobenzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazolidine-3-carboxamide?

The InChIKey is GVWPLXRESGGMDC-SZYQSBQDSA-N. The full InChI is InChI=1S/C33H52N6O4/c1-22-14-12-13-19-38(22)30(40)21-27(36-33(42)28-20-23(2)43-37-28)32(41)34-24(3)31-35-26-17-10-11-18-29(26)39(31)25-15-8-6-4-5-7-9-16-25/h10-11,17-18,22-25,27-28,31,35,37H,4-9,12-16,19-21H2,1-3H3,(H,34,41)(H,36,42)/t22-,23?,24-,27-,28?,31?/m0/s1.

What are the key properties of N-[(2S)-1-[[(1S)-1-(3-cyclononyl-1,2-dihydrobenzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazolidine-3-carboxamide?

N-[(2S)-1-[[(1S)-1-(3-cyclononyl-1,2-dihydrobenzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazolidine-3-carboxamide has a molecular weight of 596.82 g/mol, XLogP of 4.21, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1S)-1-(3-cyclononyl-1,2-dihydrobenzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 166980358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).