N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]propanamide

C27H41N5O5 — CID 67075053

About N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]propanamide

N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]propanamide (PubChem CID 67075053) has the molecular formula C27H41N5O5 and a molecular weight of 515.66 g/mol. Its IUPAC name is N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]propanamide
• PubChem CID: 67075053
• Molecular Formula: C27H41N5O5
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.31
• IUPAC Name: N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]propanamide
• SMILES: CCNC(=O)NN(C)CC(=O)NC(C)C(=O)N[C@H](c1cccc2ccccc12)[C@H](C)C(OCC)OCC
• InChI: InChI=1S/C27H41N5O5/c1-7-28-27(35)31-32(6)17-23(33)29-19(5)25(34)30-24(18(4)26(36-8-2)37-9-3)22-16-12-14-20-13-10-11-15-21(20)22/h10-16,18-19,24,26H,7-9,17H2,1-6H3,(H,29,33)(H,30,34)(H2,28,31,35)/t18-,19?,24-/m0/s1
• InChIKey: JYZNROFHCIHUNX-GZODMWGESA-N
• XLogP: 2.70
• TPSA: 121.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]propanamide?

The IUPAC name of N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]propanamide (CID 67075053) is N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]propanamide.

What is the SMILES notation for N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]propanamide?

The canonical SMILES for N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]propanamide is CCNC(=O)NN(C)CC(=O)NC(C)C(=O)N[C@H](c1cccc2ccccc12)[C@H](C)C(OCC)OCC.

What is the InChIKey of N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]propanamide?

The InChIKey is JYZNROFHCIHUNX-GZODMWGESA-N. The full InChI is InChI=1S/C27H41N5O5/c1-7-28-27(35)31-32(6)17-23(33)29-19(5)25(34)30-24(18(4)26(36-8-2)37-9-3)22-16-12-14-20-13-10-11-15-21(20)22/h10-16,18-19,24,26H,7-9,17H2,1-6H3,(H,29,33)(H,30,34)(H2,28,31,35)/t18-,19?,24-/m0/s1.

What are the key properties of N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]propanamide?

N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]propanamide has a molecular weight of 515.66 g/mol, XLogP of 2.70, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]propanamide is sourced from PubChem (CID 67075053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).