cis-(1R,4S)-4-hydroxy-N-[[2-[2-[2-(6-iodohexoxy)ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide

C40H52IN3O7S — CID 170061872

About cis-(1R,4S)-4-hydroxy-N-[[2-[2-[2-(6-iodohexoxy)ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide

cis-(1R,4S)-4-hydroxy-N-[[2-[2-[2-(6-iodohexoxy)ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide (PubChem CID 170061872) has the molecular formula C40H52IN3O7S and a molecular weight of 845.84 g/mol. Its IUPAC name is cis-(1R,4S)-4-hydroxy-N-[[2-[2-[2-(6-iodohexoxy)ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,4S)-4-hydroxy-N-[[2-[2-[2-(6-iodohexoxy)ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide
• PubChem CID: 170061872
• Molecular Formula: C40H52IN3O7S
• Molecular Weight: 845.84 g/mol
• Exact Mass: 845.26
• IUPAC Name: cis-(1R,4S)-4-hydroxy-N-[[2-[2-[2-(6-iodohexoxy)ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CC2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCCCCCCI)c1
• InChI: InChI=1S/C40H52IN3O7S/c1-26(2)36(44-24-30-10-6-7-11-32(30)40(44)48)37(46)33-21-31(45)22-34(33)39(47)42-23-29-13-12-28(38-27(3)43-25-52-38)20-35(29)51-19-18-50-17-16-49-15-9-5-4-8-14-41/h6-7,10-13,20,25-26,31,33-34,36,45H,4-5,8-9,14-19,21-24H2,1-3H3,(H,42,47)/t31-,33?,34+,36-/m0/s1
• InChIKey: TZOPJPIBEJFWQA-HODRPSGESA-N
• XLogP: 6.78
• TPSA: 127.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.84
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1R,4S)-4-hydroxy-N-[[2-[2-[2-(6-iodohexoxy)ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide?

The IUPAC name of cis-(1R,4S)-4-hydroxy-N-[[2-[2-[2-(6-iodohexoxy)ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide (CID 170061872) is cis-(1R,4S)-4-hydroxy-N-[[2-[2-[2-(6-iodohexoxy)ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide.

What is the SMILES notation for cis-(1R,4S)-4-hydroxy-N-[[2-[2-[2-(6-iodohexoxy)ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide?

The canonical SMILES for cis-(1R,4S)-4-hydroxy-N-[[2-[2-[2-(6-iodohexoxy)ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CC2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCCCCCCI)c1.

What is the InChIKey of cis-(1R,4S)-4-hydroxy-N-[[2-[2-[2-(6-iodohexoxy)ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide?

The InChIKey is TZOPJPIBEJFWQA-HODRPSGESA-N. The full InChI is InChI=1S/C40H52IN3O7S/c1-26(2)36(44-24-30-10-6-7-11-32(30)40(44)48)37(46)33-21-31(45)22-34(33)39(47)42-23-29-13-12-28(38-27(3)43-25-52-38)20-35(29)51-19-18-50-17-16-49-15-9-5-4-8-14-41/h6-7,10-13,20,25-26,31,33-34,36,45H,4-5,8-9,14-19,21-24H2,1-3H3,(H,42,47)/t31-,33?,34+,36-/m0/s1.

What are the key properties of cis-(1R,4S)-4-hydroxy-N-[[2-[2-[2-(6-iodohexoxy)ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide?

cis-(1R,4S)-4-hydroxy-N-[[2-[2-[2-(6-iodohexoxy)ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide has a molecular weight of 845.84 g/mol, XLogP of 6.78, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,4S)-4-hydroxy-N-[[2-[2-[2-(6-iodohexoxy)ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 170061872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).