tert-butyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C33H38Cl2N4O8 — CID 126008926

About tert-butyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]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-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 126008926) has the molecular formula C33H38Cl2N4O8 and a molecular weight of 689.59 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]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-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 126008926
• Molecular Formula: C33H38Cl2N4O8
• Molecular Weight: 689.59 g/mol
• Exact Mass: 688.21
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: CCOc1cc(/C=N\NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)cc(Cl)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C33H38Cl2N4O8/c1-5-45-28-16-22(14-25(35)29(28)46-19-21-6-10-23(34)11-7-21)17-36-39-31(43)26(15-20-8-12-24(41)13-9-20)37-30(42)27(18-40)38-32(44)47-33(2,3)4/h6-14,16-17,26-27,40-41H,5,15,18-19H2,1-4H3,(H,37,42)(H,38,44)(H,39,43)/b36-17-/t26-,27-/m0/s1
• InChIKey: NESJCTMSOHLMFN-NFNNRHLOSA-N
• XLogP: 4.74
• TPSA: 167.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.59
LogP ≤ 5	4.74
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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]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-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 126008926) is tert-butyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]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-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]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-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCOc1cc(/C=N\NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)cc(Cl)c1OCc1ccc(Cl)cc1.

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

The InChIKey is NESJCTMSOHLMFN-NFNNRHLOSA-N. The full InChI is InChI=1S/C33H38Cl2N4O8/c1-5-45-28-16-22(14-25(35)29(28)46-19-21-6-10-23(34)11-7-21)17-36-39-31(43)26(15-20-8-12-24(41)13-9-20)37-30(42)27(18-40)38-32(44)47-33(2,3)4/h6-14,16-17,26-27,40-41H,5,15,18-19H2,1-4H3,(H,37,42)(H,38,44)(H,39,43)/b36-17-/t26-,27-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]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-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 689.59 g/mol, XLogP of 4.74, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126008926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).