tert-butyl N-[3-(hydroxyamino)-3-oxopropyl]-N-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]carbamate

C30H37N5O8 — CID 87361320

About tert-butyl N-[3-(hydroxyamino)-3-oxopropyl]-N-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]carbamate

tert-butyl N-[3-(hydroxyamino)-3-oxopropyl]-N-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]carbamate (PubChem CID 87361320) has the molecular formula C30H37N5O8 and a molecular weight of 595.65 g/mol. Its IUPAC name is tert-butyl N-[3-(hydroxyamino)-3-oxopropyl]-N-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(hydroxyamino)-3-oxopropyl]-N-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]carbamate
• PubChem CID: 87361320
• Molecular Formula: C30H37N5O8
• Molecular Weight: 595.65 g/mol
• Exact Mass: 595.26
• IUPAC Name: tert-butyl N-[3-(hydroxyamino)-3-oxopropyl]-N-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]carbamate
• SMILES: CC(C)(C)OC(=O)NCC(=O)Nc1ccc(C#Cc2ccc(C(=O)NN(CCC(=O)NO)C(=O)OC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C30H37N5O8/c1-29(2,3)42-27(39)31-19-25(37)32-23-15-11-21(12-16-23)8-7-20-9-13-22(14-10-20)26(38)33-35(18-17-24(36)34-41)28(40)43-30(4,5)6/h9-16,41H,17-19H2,1-6H3,(H,31,39)(H,32,37)(H,33,38)(H,34,36)
• InChIKey: SAYXREIUPHDJSZ-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 175.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.65
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(hydroxyamino)-3-oxopropyl]-N-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]carbamate?

The IUPAC name of tert-butyl N-[3-(hydroxyamino)-3-oxopropyl]-N-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]carbamate (CID 87361320) is tert-butyl N-[3-(hydroxyamino)-3-oxopropyl]-N-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]carbamate.

What is the SMILES notation for tert-butyl N-[3-(hydroxyamino)-3-oxopropyl]-N-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]carbamate?

The canonical SMILES for tert-butyl N-[3-(hydroxyamino)-3-oxopropyl]-N-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1ccc(C#Cc2ccc(C(=O)NN(CCC(=O)NO)C(=O)OC(C)(C)C)cc2)cc1.

What is the InChIKey of tert-butyl N-[3-(hydroxyamino)-3-oxopropyl]-N-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]carbamate?

The InChIKey is SAYXREIUPHDJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O8/c1-29(2,3)42-27(39)31-19-25(37)32-23-15-11-21(12-16-23)8-7-20-9-13-22(14-10-20)26(38)33-35(18-17-24(36)34-41)28(40)43-30(4,5)6/h9-16,41H,17-19H2,1-6H3,(H,31,39)(H,32,37)(H,33,38)(H,34,36).

What are the key properties of tert-butyl N-[3-(hydroxyamino)-3-oxopropyl]-N-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]carbamate?

tert-butyl N-[3-(hydroxyamino)-3-oxopropyl]-N-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]carbamate has a molecular weight of 595.65 g/mol, XLogP of 3.33, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(hydroxyamino)-3-oxopropyl]-N-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]carbamate is sourced from PubChem (CID 87361320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).