benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C36H33Cl2N5O6 — CID 126011495

About benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]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-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 126011495) has the molecular formula C36H33Cl2N5O6 and a molecular weight of 702.60 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]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-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 126011495
• Molecular Formula: C36H33Cl2N5O6
• Molecular Weight: 702.60 g/mol
• Exact Mass: 701.18
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: O=C(N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N/N=C\c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12)OCc1ccccc1
• InChI: InChI=1S/C36H33Cl2N5O6/c37-29-15-12-25(16-30(29)38)19-43-20-26(28-8-4-5-9-33(28)43)18-39-42-35(47)31(17-23-10-13-27(45)14-11-23)40-34(46)32(21-44)41-36(48)49-22-24-6-2-1-3-7-24/h1-16,18,20,31-32,44-45H,17,19,21-22H2,(H,40,46)(H,41,48)(H,42,47)/b39-18-/t31-,32-/m0/s1
• InChIKey: YFIHUKFIEQTUTB-UOEBPLALSA-N
• XLogP: 5.17
• TPSA: 154.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.60
LogP ≤ 5	5.17
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 benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]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-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 126011495) is benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]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-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]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-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is O=C(N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N/N=C\c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is YFIHUKFIEQTUTB-UOEBPLALSA-N. The full InChI is InChI=1S/C36H33Cl2N5O6/c37-29-15-12-25(16-30(29)38)19-43-20-26(28-8-4-5-9-33(28)43)18-39-42-35(47)31(17-23-10-13-27(45)14-11-23)40-34(46)32(21-44)41-36(48)49-22-24-6-2-1-3-7-24/h1-16,18,20,31-32,44-45H,17,19,21-22H2,(H,40,46)(H,41,48)(H,42,47)/b39-18-/t31-,32-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]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-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 702.60 g/mol, XLogP of 5.17, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126011495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).