2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide

C42H55N5O6 — CID 67075570

About 2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide

2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide (PubChem CID 67075570) has the molecular formula C42H55N5O6 and a molecular weight of 725.93 g/mol. Its IUPAC name is 2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide
• PubChem CID: 67075570
• Molecular Formula: C42H55N5O6
• Molecular Weight: 725.93 g/mol
• Exact Mass: 725.42
• IUPAC Name: 2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide
• SMILES: CCOC(OCC)C(C)N(Cc1cccc2ccccc12)C(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)CN(C)NC(=O)NCc1ccccc1
• InChI: InChI=1S/C42H55N5O6/c1-8-51-40(52-9-2)30(3)47(28-34-20-15-19-33-18-13-14-21-36(33)34)39(49)37(26-31-22-24-35(25-23-31)53-42(4,5)6)44-38(48)29-46(7)45-41(50)43-27-32-16-11-10-12-17-32/h10-25,30,37,40H,8-9,26-29H2,1-7H3,(H,44,48)(H2,43,45,50)
• InChIKey: IKONJIPMWHCIAA-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 121.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.93
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide?

The IUPAC name of 2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide (CID 67075570) is 2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide.

What is the SMILES notation for 2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide?

The canonical SMILES for 2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide is CCOC(OCC)C(C)N(Cc1cccc2ccccc12)C(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)CN(C)NC(=O)NCc1ccccc1.

What is the InChIKey of 2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide?

The InChIKey is IKONJIPMWHCIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55N5O6/c1-8-51-40(52-9-2)30(3)47(28-34-20-15-19-33-18-13-14-21-36(33)34)39(49)37(26-31-22-24-35(25-23-31)53-42(4,5)6)44-38(48)29-46(7)45-41(50)43-27-32-16-11-10-12-17-32/h10-25,30,37,40H,8-9,26-29H2,1-7H3,(H,44,48)(H2,43,45,50).

What are the key properties of 2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide?

2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide has a molecular weight of 725.93 g/mol, XLogP of 6.21, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide is sourced from PubChem (CID 67075570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).