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

C32H61N7O8 — CID 10842185

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

tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoyl]amino]butylamino]propyl]carbamate (PubChem CID 10842185) has the molecular formula C32H61N7O8 and a molecular weight of 671.88 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-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]-3-oxopropanoyl]amino]butylamino]propyl]carbamate
• PubChem CID: 10842185
• Molecular Formula: C32H61N7O8
• Molecular Weight: 671.88 g/mol
• Exact Mass: 671.46
• IUPAC Name: tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoyl]amino]butylamino]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCNCCCCNC(=O)CC(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H61N7O8/c1-30(2,3)45-27(42)37-22-16-18-33-17-14-15-20-35-25(41)23-24(40)34-19-12-10-11-13-21-36-26(38-28(43)46-31(4,5)6)39-29(44)47-32(7,8)9/h33H,10-23H2,1-9H3,(H,34,40)(H,35,41)(H,37,42)(H2,36,38,39,43,44)
• InChIKey: LZFRWTJWERCJJM-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 197.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.88
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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]-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]-3-oxopropanoyl]amino]butylamino]propyl]carbamate (CID 10842185) is tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-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]-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]-3-oxopropanoyl]amino]butylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNCCCCNC(=O)CC(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=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]-3-oxopropanoyl]amino]butylamino]propyl]carbamate?

The InChIKey is LZFRWTJWERCJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H61N7O8/c1-30(2,3)45-27(42)37-22-16-18-33-17-14-15-20-35-25(41)23-24(40)34-19-12-10-11-13-21-36-26(38-28(43)46-31(4,5)6)39-29(44)47-32(7,8)9/h33H,10-23H2,1-9H3,(H,34,40)(H,35,41)(H,37,42)(H2,36,38,39,43,44).

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

tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoyl]amino]butylamino]propyl]carbamate has a molecular weight of 671.88 g/mol, XLogP of 3.86, 18 rotatable bonds, 6 hydrogen bond donors, and 10 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]-3-oxopropanoyl]amino]butylamino]propyl]carbamate is sourced from PubChem (CID 10842185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).