benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C31H31BrN4O8 — CID 126003867

About benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 126003867) has the molecular formula C31H31BrN4O8 and a molecular weight of 667.51 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 126003867
• Molecular Formula: C31H31BrN4O8
• Molecular Weight: 667.51 g/mol
• Exact Mass: 666.13
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: C#CCOc1c(/C=N\NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OCc2ccccc2)cc(Br)cc1OC
• InChI: InChI=1S/C31H31BrN4O8/c1-3-13-43-28-22(15-23(32)16-27(28)42-2)17-33-36-30(40)25(14-20-9-11-24(38)12-10-20)34-29(39)26(18-37)35-31(41)44-19-21-7-5-4-6-8-21/h1,4-12,15-17,25-26,37-38H,13-14,18-19H2,2H3,(H,34,39)(H,35,41)(H,36,40)/b33-17-/t25-,26-/m0/s1
• InChIKey: DJAHANHSAQDXBG-VZFZIDHRSA-N
• XLogP: 2.64
• TPSA: 167.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.51
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 126003867) is benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is C#CCOc1c(/C=N\NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OCc2ccccc2)cc(Br)cc1OC.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is DJAHANHSAQDXBG-VZFZIDHRSA-N. The full InChI is InChI=1S/C31H31BrN4O8/c1-3-13-43-28-22(15-23(32)16-27(28)42-2)17-33-36-30(40)25(14-20-9-11-24(38)12-10-20)34-29(39)26(18-37)35-31(41)44-19-21-7-5-4-6-8-21/h1,4-12,15-17,25-26,37-38H,13-14,18-19H2,2H3,(H,34,39)(H,35,41)(H,36,40)/b33-17-/t25-,26-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 667.51 g/mol, XLogP of 2.64, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126003867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).