methyl N-[3-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]-1H-isoindol-5-yl]carbamate

C30H26ClN7O4 — CID 157326379

About methyl N-[3-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]-1H-isoindol-5-yl]carbamate

methyl N-[3-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]-1H-isoindol-5-yl]carbamate (PubChem CID 157326379) has the molecular formula C30H26ClN7O4 and a molecular weight of 584.04 g/mol. Its IUPAC name is methyl N-[3-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]-1H-isoindol-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]-1H-isoindol-5-yl]carbamate
• PubChem CID: 157326379
• Molecular Formula: C30H26ClN7O4
• Molecular Weight: 584.04 g/mol
• Exact Mass: 583.17
• IUPAC Name: methyl N-[3-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]-1H-isoindol-5-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)C(CC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)=NC2
• InChI: InChI=1S/C30H26ClN7O4/c1-42-30(41)34-23-10-7-21-17-32-25(24(21)15-23)16-28(39)26(13-19-5-3-2-4-6-19)35-29(40)12-8-20-14-22(31)9-11-27(20)38-18-33-36-37-38/h2-12,14-15,18,26H,13,16-17H2,1H3,(H,34,41)(H,35,40)/b12-8+/t26-/m0/s1
• InChIKey: GDYFDFQKVWFOTJ-ZDADTQBUSA-N
• XLogP: 4.20
• TPSA: 140.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.04
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]-1H-isoindol-5-yl]carbamate?

The IUPAC name of methyl N-[3-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]-1H-isoindol-5-yl]carbamate (CID 157326379) is methyl N-[3-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]-1H-isoindol-5-yl]carbamate.

What is the SMILES notation for methyl N-[3-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]-1H-isoindol-5-yl]carbamate?

The canonical SMILES for methyl N-[3-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]-1H-isoindol-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)C(CC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)=NC2.

What is the InChIKey of methyl N-[3-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]-1H-isoindol-5-yl]carbamate?

The InChIKey is GDYFDFQKVWFOTJ-ZDADTQBUSA-N. The full InChI is InChI=1S/C30H26ClN7O4/c1-42-30(41)34-23-10-7-21-17-32-25(24(21)15-23)16-28(39)26(13-19-5-3-2-4-6-19)35-29(40)12-8-20-14-22(31)9-11-27(20)38-18-33-36-37-38/h2-12,14-15,18,26H,13,16-17H2,1H3,(H,34,41)(H,35,40)/b12-8+/t26-/m0/s1.

What are the key properties of methyl N-[3-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]-1H-isoindol-5-yl]carbamate?

methyl N-[3-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]-1H-isoindol-5-yl]carbamate has a molecular weight of 584.04 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]-1H-isoindol-5-yl]carbamate is sourced from PubChem (CID 157326379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).