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

C30H29N5O7 — CID 126004792

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

benzyl N-[(2S)-1-[(2Z)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 126004792) has the molecular formula C30H29N5O7 and a molecular weight of 571.59 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2Z)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-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-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 126004792
• Molecular Formula: C30H29N5O7
• Molecular Weight: 571.59 g/mol
• Exact Mass: 571.21
• IUPAC Name: benzyl N-[(2S)-1-[(2Z)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-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)ccc1OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H29N5O7/c1-38-27-11-21(7-9-25(27)39-17-22-8-10-26-28(12-22)42-19-41-26)14-33-35-29(36)24(13-23-15-31-18-32-23)34-30(37)40-16-20-5-3-2-4-6-20/h2-12,14-15,18,24H,13,16-17,19H2,1H3,(H,31,32)(H,34,37)(H,35,36)/b33-14-/t24-/m0/s1
• InChIKey: AMDKHNJGKPCEST-IZPSPQCISA-N
• XLogP: 3.71
• TPSA: 145.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.59
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
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 benzyl N-[(2S)-1-[(2Z)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-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-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (CID 126004792) is benzyl N-[(2S)-1-[(2Z)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-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-(1,3-benzodioxol-5-ylmethoxy)-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-(1,3-benzodioxol-5-ylmethoxy)-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)ccc1OCc1ccc2c(c1)OCO2.

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

The InChIKey is AMDKHNJGKPCEST-IZPSPQCISA-N. The full InChI is InChI=1S/C30H29N5O7/c1-38-27-11-21(7-9-25(27)39-17-22-8-10-26-28(12-22)42-19-41-26)14-33-35-29(36)24(13-23-15-31-18-32-23)34-30(37)40-16-20-5-3-2-4-6-20/h2-12,14-15,18,24H,13,16-17,19H2,1H3,(H,31,32)(H,34,37)(H,35,36)/b33-14-/t24-/m0/s1.

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

benzyl N-[(2S)-1-[(2Z)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 571.59 g/mol, XLogP of 3.71, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[(2Z)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126004792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).