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

C46H57N5O6 — CID 67088188

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

(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide (PubChem CID 67088188) has the molecular formula C46H57N5O6 and a molecular weight of 775.99 g/mol. Its IUPAC name is (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide
• PubChem CID: 67088188
• Molecular Formula: C46H57N5O6
• Molecular Weight: 775.99 g/mol
• Exact Mass: 775.43
• IUPAC Name: (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide
• SMILES: CCOC(OCC)[C@H](C)N(Cc1cccc2ccccc12)C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)CN(C)NC(=O)NCc1cccc2ccccc12
• InChI: InChI=1S/C46H57N5O6/c1-8-55-44(56-9-2)32(3)51(30-37-21-15-19-35-17-11-13-23-40(35)37)43(53)41(28-33-24-26-38(27-25-33)57-46(4,5)6)48-42(52)31-50(7)49-45(54)47-29-36-20-14-18-34-16-10-12-22-39(34)36/h10-27,32,41,44H,8-9,28-31H2,1-7H3,(H,48,52)(H2,47,49,54)/t32-,41-/m0/s1
• InChIKey: FOINRAYBJBZQEL-KMAYNHJMSA-N
• XLogP: 7.36
• TPSA: 121.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.99
LogP ≤ 5	7.36
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 (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide?

The IUPAC name of (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide (CID 67088188) is (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide.

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

The canonical SMILES for (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide is CCOC(OCC)[C@H](C)N(Cc1cccc2ccccc12)C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)CN(C)NC(=O)NCc1cccc2ccccc12.

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

The InChIKey is FOINRAYBJBZQEL-KMAYNHJMSA-N. The full InChI is InChI=1S/C46H57N5O6/c1-8-55-44(56-9-2)32(3)51(30-37-21-15-19-35-17-11-13-23-40(35)37)43(53)41(28-33-24-26-38(27-25-33)57-46(4,5)6)48-42(52)31-50(7)49-45(54)47-29-36-20-14-18-34-16-10-12-22-39(34)36/h10-27,32,41,44H,8-9,28-31H2,1-7H3,(H,48,52)(H2,47,49,54)/t32-,41-/m0/s1.

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

(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide has a molecular weight of 775.99 g/mol, XLogP of 7.36, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide is sourced from PubChem (CID 67088188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).