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

C42H54ClN5O6 — CID 67088480

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

2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide (PubChem CID 67088480) has the molecular formula C42H54ClN5O6 and a molecular weight of 760.38 g/mol. Its IUPAC name is 2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-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-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide
• PubChem CID: 67088480
• Molecular Formula: C42H54ClN5O6
• Molecular Weight: 760.38 g/mol
• Exact Mass: 759.38
• IUPAC Name: 2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-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)NCc1ccc(Cl)cc1
• InChI: InChI=1S/C42H54ClN5O6/c1-8-52-40(53-9-2)29(3)48(27-33-15-12-14-32-13-10-11-16-36(32)33)39(50)37(25-30-19-23-35(24-20-30)54-42(4,5)6)45-38(49)28-47(7)46-41(51)44-26-31-17-21-34(43)22-18-31/h10-24,29,37,40H,8-9,25-28H2,1-7H3,(H,45,49)(H2,44,46,51)
• InChIKey: OFBKZFAWZUTXDO-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 121.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.38
LogP ≤ 5	6.86
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-[[(4-chlorophenyl)methylcarbamoylamino]-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-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide (CID 67088480) is 2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-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-[[(4-chlorophenyl)methylcarbamoylamino]-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-[[(4-chlorophenyl)methylcarbamoylamino]-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)NCc1ccc(Cl)cc1.

What is the InChIKey of 2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-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 OFBKZFAWZUTXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54ClN5O6/c1-8-52-40(53-9-2)29(3)48(27-33-15-12-14-32-13-10-11-16-36(32)33)39(50)37(25-30-19-23-35(24-20-30)54-42(4,5)6)45-38(49)28-47(7)46-41(51)44-26-31-17-21-34(43)22-18-31/h10-24,29,37,40H,8-9,25-28H2,1-7H3,(H,45,49)(H2,44,46,51).

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

2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-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 760.38 g/mol, XLogP of 6.86, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-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 67088480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).