tert-butyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C31H34Br2N4O7 — CID 126007067

About tert-butyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 126007067) has the molecular formula C31H34Br2N4O7 and a molecular weight of 734.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 126007067
• Molecular Formula: C31H34Br2N4O7
• Molecular Weight: 734.44 g/mol
• Exact Mass: 732.08
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N/N=C\c1cc(Br)cc(Br)c1OCc1ccccc1
• InChI: InChI=1S/C31H34Br2N4O7/c1-31(2,3)44-30(42)36-26(17-38)28(40)35-25(13-19-9-11-23(39)12-10-19)29(41)37-34-16-21-14-22(32)15-24(33)27(21)43-18-20-7-5-4-6-8-20/h4-12,14-16,25-26,38-39H,13,17-18H2,1-3H3,(H,35,40)(H,36,42)(H,37,41)/b34-16-/t25-,26-/m0/s1
• InChIKey: WQPGQLDBSYMTCB-FZRRWONJSA-N
• XLogP: 4.56
• TPSA: 158.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.44
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 126007067) is tert-butyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N/N=C\c1cc(Br)cc(Br)c1OCc1ccccc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is WQPGQLDBSYMTCB-FZRRWONJSA-N. The full InChI is InChI=1S/C31H34Br2N4O7/c1-31(2,3)44-30(42)36-26(17-38)28(40)35-25(13-19-9-11-23(39)12-10-19)29(41)37-34-16-21-14-22(32)15-24(33)27(21)43-18-20-7-5-4-6-8-20/h4-12,14-16,25-26,38-39H,13,17-18H2,1-3H3,(H,35,40)(H,36,42)(H,37,41)/b34-16-/t25-,26-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 734.44 g/mol, XLogP of 4.56, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126007067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).