tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butylamino]propyl]carbamate

C33H63N7O9 — CID 10604777

About tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butylamino]propyl]carbamate

tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butylamino]propyl]carbamate (PubChem CID 10604777) has the molecular formula C33H63N7O9 and a molecular weight of 701.91 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butylamino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butylamino]propyl]carbamate
• PubChem CID: 10604777
• Molecular Formula: C33H63N7O9
• Molecular Weight: 701.91 g/mol
• Exact Mass: 701.47
• IUPAC Name: tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butylamino]propyl]carbamate
• SMILES: COC(C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCCCCNCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H63N7O9/c1-31(2,3)47-28(43)38-23-17-19-34-18-15-16-21-36-26(42)24(46-10)25(41)35-20-13-11-12-14-22-37-27(39-29(44)48-32(4,5)6)40-30(45)49-33(7,8)9/h24,34H,11-23H2,1-10H3,(H,35,41)(H,36,42)(H,38,43)(H2,37,39,40,44,45)
• InChIKey: DHUHFVQBBNIXFF-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 206.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.91
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butylamino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butylamino]propyl]carbamate (CID 10604777) is tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butylamino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butylamino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butylamino]propyl]carbamate is COC(C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCCCCNCCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butylamino]propyl]carbamate?

The InChIKey is DHUHFVQBBNIXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H63N7O9/c1-31(2,3)47-28(43)38-23-17-19-34-18-15-16-21-36-26(42)24(46-10)25(41)35-20-13-11-12-14-22-37-27(39-29(44)48-32(4,5)6)40-30(45)49-33(7,8)9/h24,34H,11-23H2,1-10H3,(H,35,41)(H,36,42)(H,38,43)(H2,37,39,40,44,45).

What are the key properties of tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butylamino]propyl]carbamate?

tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butylamino]propyl]carbamate has a molecular weight of 701.91 g/mol, XLogP of 3.48, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butylamino]propyl]carbamate is sourced from PubChem (CID 10604777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).