tert-butyl N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]carbamate

C24H46N6O7 — CID 72537228

About tert-butyl N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]carbamate

tert-butyl N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]carbamate (PubChem CID 72537228) has the molecular formula C24H46N6O7 and a molecular weight of 530.67 g/mol. Its IUPAC name is tert-butyl N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]carbamate
• PubChem CID: 72537228
• Molecular Formula: C24H46N6O7
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.34
• IUPAC Name: tert-butyl N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]carbamate
• SMILES: CNCCNC(=O)C(CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H46N6O7/c1-22(2,3)35-19(32)28-16(17(31)26-15-14-25-10)12-11-13-27-18(29-20(33)36-23(4,5)6)30-21(34)37-24(7,8)9/h16,25H,11-15H2,1-10H3,(H,26,31)(H,28,32)(H2,27,29,30,33,34)
• InChIKey: ITAAFYXFZDTVKM-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 168.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]carbamate (CID 72537228) is tert-butyl N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]carbamate is CNCCNC(=O)C(CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]carbamate?

The InChIKey is ITAAFYXFZDTVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N6O7/c1-22(2,3)35-19(32)28-16(17(31)26-15-14-25-10)12-11-13-27-18(29-20(33)36-23(4,5)6)30-21(34)37-24(7,8)9/h16,25H,11-15H2,1-10H3,(H,26,31)(H,28,32)(H2,27,29,30,33,34).

What are the key properties of tert-butyl N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]carbamate?

tert-butyl N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]carbamate has a molecular weight of 530.67 g/mol, XLogP of 2.40, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-[2-(methylamino)ethylamino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 72537228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).