2-[4-[1-[(2R)-3-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid

C41H58N6O7 — CID 89083475

About 2-[4-[1-[(2R)-3-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid

2-[4-[1-[(2R)-3-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid (PubChem CID 89083475) has the molecular formula C41H58N6O7 and a molecular weight of 746.95 g/mol. Its IUPAC name is 2-[4-[1-[(2R)-3-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[1-[(2R)-3-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid
• PubChem CID: 89083475
• Molecular Formula: C41H58N6O7
• Molecular Weight: 746.95 g/mol
• Exact Mass: 746.44
• IUPAC Name: 2-[4-[1-[(2R)-3-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid
• SMILES: CNc1ccccc1CCN(C=O)C1CCN(C(=O)O[C@H](Cc2cc(C)c3c(c2)OCCN3C)C(=O)N2CCC(C3CCN(CC(=O)O)CC3)CC2)CC1
• InChI: InChI=1S/C41H58N6O7/c1-29-24-30(25-36-39(29)43(3)22-23-53-36)26-37(40(51)45-17-10-32(11-18-45)31-8-15-44(16-9-31)27-38(49)50)54-41(52)46-20-13-34(14-21-46)47(28-48)19-12-33-6-4-5-7-35(33)42-2/h4-7,24-25,28,31-32,34,37,42H,8-23,26-27H2,1-3H3,(H,49,50)/t37-/m1/s1
• InChIKey: SJWLAWNKVGMWQB-DIPNUNPCSA-N
• XLogP: 4.11
• TPSA: 135.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.95
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(2R)-3-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[1-[(2R)-3-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid (CID 89083475) is 2-[4-[1-[(2R)-3-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[1-[(2R)-3-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[1-[(2R)-3-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid is CNc1ccccc1CCN(C=O)C1CCN(C(=O)O[C@H](Cc2cc(C)c3c(c2)OCCN3C)C(=O)N2CCC(C3CCN(CC(=O)O)CC3)CC2)CC1.

What is the InChIKey of 2-[4-[1-[(2R)-3-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid?

The InChIKey is SJWLAWNKVGMWQB-DIPNUNPCSA-N. The full InChI is InChI=1S/C41H58N6O7/c1-29-24-30(25-36-39(29)43(3)22-23-53-36)26-37(40(51)45-17-10-32(11-18-45)31-8-15-44(16-9-31)27-38(49)50)54-41(52)46-20-13-34(14-21-46)47(28-48)19-12-33-6-4-5-7-35(33)42-2/h4-7,24-25,28,31-32,34,37,42H,8-23,26-27H2,1-3H3,(H,49,50)/t37-/m1/s1.

What are the key properties of 2-[4-[1-[(2R)-3-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid?

2-[4-[1-[(2R)-3-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid has a molecular weight of 746.95 g/mol, XLogP of 4.11, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[(2R)-3-(4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 89083475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).