benzyl N-[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

C30H30N6O6 — CID 126008824

About benzyl N-[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 126008824) has the molecular formula C30H30N6O6 and a molecular weight of 570.61 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 126008824
• Molecular Formula: C30H30N6O6
• Molecular Weight: 570.61 g/mol
• Exact Mass: 570.22
• IUPAC Name: benzyl N-[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
• SMILES: COc1cc(/C=N\NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)OCc2ccccc2)ccc1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C30H30N6O6/c1-40-27-14-22(12-13-26(27)41-19-28(37)34-23-10-6-3-7-11-23)16-33-36-29(38)25(15-24-17-31-20-32-24)35-30(39)42-18-21-8-4-2-5-9-21/h2-14,16-17,20,25H,15,18-19H2,1H3,(H,31,32)(H,34,37)(H,35,39)(H,36,38)/b33-16-/t25-/m0/s1
• InChIKey: MJCILVSLQKJFLZ-LXIIRZGDSA-N
• XLogP: 3.42
• TPSA: 156.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.61
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
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 benzyl N-[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (CID 126008824) is benzyl N-[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is COc1cc(/C=N\NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)OCc2ccccc2)ccc1OCC(=O)Nc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?

The InChIKey is MJCILVSLQKJFLZ-LXIIRZGDSA-N. The full InChI is InChI=1S/C30H30N6O6/c1-40-27-14-22(12-13-26(27)41-19-28(37)34-23-10-6-3-7-11-23)16-33-36-29(38)25(15-24-17-31-20-32-24)35-30(39)42-18-21-8-4-2-5-9-21/h2-14,16-17,20,25H,15,18-19H2,1H3,(H,31,32)(H,34,37)(H,35,39)(H,36,38)/b33-16-/t25-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 570.61 g/mol, XLogP of 3.42, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126008824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).