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

C31H49N5O6 — CID 67088314

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

(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-N-(naphthalen-1-ylmethyl)propanamide (PubChem CID 67088314) has the molecular formula C31H49N5O6 and a molecular weight of 587.76 g/mol. Its IUPAC name is (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-N-(naphthalen-1-ylmethyl)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-N-(naphthalen-1-ylmethyl)propanamide
• PubChem CID: 67088314
• Molecular Formula: C31H49N5O6
• Molecular Weight: 587.76 g/mol
• Exact Mass: 587.37
• IUPAC Name: (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-N-(naphthalen-1-ylmethyl)propanamide
• SMILES: CCNC(=O)NN(C)CC(=O)N[C@@H](COC(C)(C)C)C(=O)N(Cc1cccc2ccccc12)[C@@H](C)C(OCC)OCC
• InChI: InChI=1S/C31H49N5O6/c1-9-32-30(39)34-35(8)20-27(37)33-26(21-42-31(5,6)7)28(38)36(22(4)29(40-10-2)41-11-3)19-24-17-14-16-23-15-12-13-18-25(23)24/h12-18,22,26,29H,9-11,19-21H2,1-8H3,(H,33,37)(H2,32,34,39)/t22-,26-/m0/s1
• InChIKey: HXWUFOFQBWQMSN-NVQXNPDNSA-N
• XLogP: 3.42
• TPSA: 121.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.76
LogP ≤ 5	3.42
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-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-N-(naphthalen-1-ylmethyl)propanamide?

The IUPAC name of (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-N-(naphthalen-1-ylmethyl)propanamide (CID 67088314) is (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-N-(naphthalen-1-ylmethyl)propanamide.

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

The canonical SMILES for (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-N-(naphthalen-1-ylmethyl)propanamide is CCNC(=O)NN(C)CC(=O)N[C@@H](COC(C)(C)C)C(=O)N(Cc1cccc2ccccc12)[C@@H](C)C(OCC)OCC.

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

The InChIKey is HXWUFOFQBWQMSN-NVQXNPDNSA-N. The full InChI is InChI=1S/C31H49N5O6/c1-9-32-30(39)34-35(8)20-27(37)33-26(21-42-31(5,6)7)28(38)36(22(4)29(40-10-2)41-11-3)19-24-17-14-16-23-15-12-13-18-25(23)24/h12-18,22,26,29H,9-11,19-21H2,1-8H3,(H,33,37)(H2,32,34,39)/t22-,26-/m0/s1.

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

(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-N-(naphthalen-1-ylmethyl)propanamide has a molecular weight of 587.76 g/mol, XLogP of 3.42, 16 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-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-N-(naphthalen-1-ylmethyl)propanamide is sourced from PubChem (CID 67088314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).