3,3-dimethyl-N-[2-[2-[2-[2-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanamide

C45H57N7O7S — CID 138534344

IUPAC3,3-dimethyl-N-[2-[2-[2-[2-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanamide
SMILESCC(C)(C)CC(=O)NCCOCCOCCOCCNC(=O)CN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1
InChIInChI=1S/C45H57N7O7S/c1-45(2,3)30-39(53)46-15-22-57-24-26-59-27-25-58-23-16-47-40(54)32-50-18-20-51(21-19-50)37-13-11-33(12-14-37)35-9-10-36-31-52(43(56)38(36)29-35)41(34-7-5-4-6-8-34)42(55)49-44-48-17-28-60-44/h4-14,17,28-29,41H,15-16,18-27,30-32H2,1-3H3,(H,46,53)(H,47,54)(H,48,49,55)
InChIKeyZIXOECBKDASCSZ-UHFFFAOYSA-N
MW840.06 g/mol
LogP4.99
Rot. Bonds21

About 3,3-dimethyl-N-[2-[2-[2-[2-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanamide

3,3-dimethyl-N-[2-[2-[2-[2-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanamide (PubChem CID 138534344) has the molecular formula C45H57N7O7S and a molecular weight of 840.06 g/mol. Its IUPAC name is 3,3-dimethyl-N-[2-[2-[2-[2-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[2-[2-[2-[2-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanamide
PubChem CID138534344
Molecular FormulaC45H57N7O7S
Molecular Weight840.06 g/mol
Exact Mass839.40
IUPAC Name3,3-dimethyl-N-[2-[2-[2-[2-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanamide
SMILESCC(C)(C)CC(=O)NCCOCCOCCOCCNC(=O)CN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1
InChIInChI=1S/C45H57N7O7S/c1-45(2,3)30-39(53)46-15-22-57-24-26-59-27-25-58-23-16-47-40(54)32-50-18-20-51(21-19-50)37-13-11-33(12-14-37)35-9-10-36-31-52(43(56)38(36)29-35)41(34-7-5-4-6-8-34)42(55)49-44-48-17-28-60-44/h4-14,17,28-29,41H,15-16,18-27,30-32H2,1-3H3,(H,46,53)(H,47,54)(H,48,49,55)
InChIKeyZIXOECBKDASCSZ-UHFFFAOYSA-N
XLogP4.99
TPSA154.67 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.06
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-N-[2-[2-[2-[2-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[2-[2-[2-[2-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[2-[2-[2-[2-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanamide (CID 138534344) is 3,3-dimethyl-N-[2-[2-[2-[2-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[2-[2-[2-[2-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[2-[2-[2-[2-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanamide is CC(C)(C)CC(=O)NCCOCCOCCOCCNC(=O)CN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1.
What is the InChIKey of 3,3-dimethyl-N-[2-[2-[2-[2-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanamide?
The InChIKey is ZIXOECBKDASCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57N7O7S/c1-45(2,3)30-39(53)46-15-22-57-24-26-59-27-25-58-23-16-47-40(54)32-50-18-20-51(21-19-50)37-13-11-33(12-14-37)35-9-10-36-31-52(43(56)38(36)29-35)41(34-7-5-4-6-8-34)42(55)49-44-48-17-28-60-44/h4-14,17,28-29,41H,15-16,18-27,30-32H2,1-3H3,(H,46,53)(H,47,54)(H,48,49,55).
What are the key properties of 3,3-dimethyl-N-[2-[2-[2-[2-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanamide?
3,3-dimethyl-N-[2-[2-[2-[2-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanamide has a molecular weight of 840.06 g/mol, XLogP of 4.99, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[2-[2-[2-[2-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]butanamide is sourced from PubChem (CID 138534344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).