tert-butyl N-[(2S)-1-[[6'-[[4-(bromomethyl)phenyl]methylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C39H40BrN3O6 — CID 177452201

About tert-butyl N-[(2S)-1-[[6'-[[4-(bromomethyl)phenyl]methylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[6'-[[4-(bromomethyl)phenyl]methylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 177452201) has the molecular formula C39H40BrN3O6 and a molecular weight of 726.67 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[6'-[[4-(bromomethyl)phenyl]methylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[6'-[[4-(bromomethyl)phenyl]methylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 177452201
• Molecular Formula: C39H40BrN3O6
• Molecular Weight: 726.67 g/mol
• Exact Mass: 725.21
• IUPAC Name: tert-butyl N-[(2S)-1-[[6'-[[4-(bromomethyl)phenyl]methylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)Oc1cc(NCc3ccc(CBr)cc3)ccc1C21OC(=O)c2ccccc21
• InChI: InChI=1S/C39H40BrN3O6/c1-23(2)18-32(43-37(46)49-38(3,4)5)35(44)42-27-15-17-31-34(20-27)47-33-19-26(41-22-25-12-10-24(21-40)11-13-25)14-16-30(33)39(31)29-9-7-6-8-28(29)36(45)48-39/h6-17,19-20,23,32,41H,18,21-22H2,1-5H3,(H,42,44)(H,43,46)/t32-,39?/m0/s1
• InChIKey: KZWBGQCODURBNQ-DKHGMYDOSA-N
• XLogP: 8.64
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.67
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[6'-[[4-(bromomethyl)phenyl]methylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[6'-[[4-(bromomethyl)phenyl]methylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 177452201) is tert-butyl N-[(2S)-1-[[6'-[[4-(bromomethyl)phenyl]methylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[6'-[[4-(bromomethyl)phenyl]methylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[6'-[[4-(bromomethyl)phenyl]methylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)Oc1cc(NCc3ccc(CBr)cc3)ccc1C21OC(=O)c2ccccc21.

What is the InChIKey of tert-butyl N-[(2S)-1-[[6'-[[4-(bromomethyl)phenyl]methylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is KZWBGQCODURBNQ-DKHGMYDOSA-N. The full InChI is InChI=1S/C39H40BrN3O6/c1-23(2)18-32(43-37(46)49-38(3,4)5)35(44)42-27-15-17-31-34(20-27)47-33-19-26(41-22-25-12-10-24(21-40)11-13-25)14-16-30(33)39(31)29-9-7-6-8-28(29)36(45)48-39/h6-17,19-20,23,32,41H,18,21-22H2,1-5H3,(H,42,44)(H,43,46)/t32-,39?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[6'-[[4-(bromomethyl)phenyl]methylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[6'-[[4-(bromomethyl)phenyl]methylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 726.67 g/mol, XLogP of 8.64, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[6'-[[4-(bromomethyl)phenyl]methylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 177452201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).