tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-[3-(phenylmethoxymethyl)phenoxy]propoxy]carbamate

C28H39N3O7 — CID 140999461

About tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-[3-(phenylmethoxymethyl)phenoxy]propoxy]carbamate

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-[3-(phenylmethoxymethyl)phenoxy]propoxy]carbamate (PubChem CID 140999461) has the molecular formula C28H39N3O7 and a molecular weight of 529.63 g/mol. Its IUPAC name is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-[3-(phenylmethoxymethyl)phenoxy]propoxy]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-[3-(phenylmethoxymethyl)phenoxy]propoxy]carbamate
• PubChem CID: 140999461
• Molecular Formula: C28H39N3O7
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.28
• IUPAC Name: tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-[3-(phenylmethoxymethyl)phenoxy]propoxy]carbamate
• SMILES: [H]/N=C(\NC(=O)OC(C)(C)C)N(OCCCOc1cccc(COCc2ccccc2)c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H39N3O7/c1-27(2,3)37-25(32)30-24(29)31(26(33)38-28(4,5)6)36-17-11-16-35-23-15-10-14-22(18-23)20-34-19-21-12-8-7-9-13-21/h7-10,12-15,18H,11,16-17,19-20H2,1-6H3,(H2,29,30,32)
• InChIKey: QVCYYRNLMHARIW-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 119.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-[3-(phenylmethoxymethyl)phenoxy]propoxy]carbamate?

The IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-[3-(phenylmethoxymethyl)phenoxy]propoxy]carbamate (CID 140999461) is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-[3-(phenylmethoxymethyl)phenoxy]propoxy]carbamate.

What is the SMILES notation for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-[3-(phenylmethoxymethyl)phenoxy]propoxy]carbamate?

The canonical SMILES for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-[3-(phenylmethoxymethyl)phenoxy]propoxy]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)N(OCCCOc1cccc(COCc2ccccc2)c1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-[3-(phenylmethoxymethyl)phenoxy]propoxy]carbamate?

The InChIKey is QVCYYRNLMHARIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O7/c1-27(2,3)37-25(32)30-24(29)31(26(33)38-28(4,5)6)36-17-11-16-35-23-15-10-14-22(18-23)20-34-19-21-12-8-7-9-13-21/h7-10,12-15,18H,11,16-17,19-20H2,1-6H3,(H2,29,30,32).

What are the key properties of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-[3-(phenylmethoxymethyl)phenoxy]propoxy]carbamate?

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-[3-(phenylmethoxymethyl)phenoxy]propoxy]carbamate has a molecular weight of 529.63 g/mol, XLogP of 5.80, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-[3-(phenylmethoxymethyl)phenoxy]propoxy]carbamate is sourced from PubChem (CID 140999461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).