5-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-5-oxopentanoic acid

C22H40N4O7 — CID 10552406

IUPAC5-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)NC(=NCCCCCCNC(=O)CCCC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H40N4O7/c1-21(2,3)32-19(30)25-18(26-20(31)33-22(4,5)6)24-15-10-8-7-9-14-23-16(27)12-11-13-17(28)29/h7-15H2,1-6H3,(H,23,27)(H,28,29)(H2,24,25,26,30,31)
InChIKeyHFZNQIIOFUVWJP-UHFFFAOYSA-N
MW472.58 g/mol
LogP3.32
Rot. Bonds11

About 5-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-5-oxopentanoic acid

5-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-5-oxopentanoic acid (PubChem CID 10552406) has the molecular formula C22H40N4O7 and a molecular weight of 472.58 g/mol. Its IUPAC name is 5-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-5-oxopentanoic acid
PubChem CID10552406
Molecular FormulaC22H40N4O7
Molecular Weight472.58 g/mol
Exact Mass472.29
IUPAC Name5-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)NC(=NCCCCCCNC(=O)CCCC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H40N4O7/c1-21(2,3)32-19(30)25-18(26-20(31)33-22(4,5)6)24-15-10-8-7-9-14-23-16(27)12-11-13-17(28)29/h7-15H2,1-6H3,(H,23,27)(H,28,29)(H2,24,25,26,30,31)
InChIKeyHFZNQIIOFUVWJP-UHFFFAOYSA-N
XLogP3.32
TPSA155.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-5-oxopentanoic acid (CID 10552406) is 5-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-5-oxopentanoic acid is CC(C)(C)OC(=O)NC(=NCCCCCCNC(=O)CCCC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of 5-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-5-oxopentanoic acid?
The InChIKey is HFZNQIIOFUVWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O7/c1-21(2,3)32-19(30)25-18(26-20(31)33-22(4,5)6)24-15-10-8-7-9-14-23-16(27)12-11-13-17(28)29/h7-15H2,1-6H3,(H,23,27)(H,28,29)(H2,24,25,26,30,31).
What are the key properties of 5-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-5-oxopentanoic acid?
5-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-5-oxopentanoic acid has a molecular weight of 472.58 g/mol, XLogP of 3.32, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-5-oxopentanoic acid is sourced from PubChem (CID 10552406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).