4-[3-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]-N-formylpentanamide

C48H53FN10O5S — CID 156516139

About 4-[3-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]-N-formylpentanamide

4-[3-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]-N-formylpentanamide (PubChem CID 156516139) has the molecular formula C48H53FN10O5S and a molecular weight of 901.08 g/mol. Its IUPAC name is 4-[3-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]-N-formylpentanamide.

Molecular Properties

• Compound Name: 4-[3-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]-N-formylpentanamide
• PubChem CID: 156516139
• Molecular Formula: C48H53FN10O5S
• Molecular Weight: 901.08 g/mol
• Exact Mass: 900.39
• IUPAC Name: 4-[3-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]-N-formylpentanamide
• SMILES: CC(CCC(=O)NC=O)Nc1cccc(C2CCN(CC(=O)N3CCN(c4ccc(-c5cc(F)c6c(c5)C(=O)N(C(C(=O)Nc5nccs5)c5ncn7c5CCC7)C6)cc4)CC3)CC2)c1
• InChI: InChI=1S/C48H53FN10O5S/c1-31(7-12-42(61)52-30-60)53-36-5-2-4-34(24-36)33-13-17-55(18-14-33)28-43(62)57-21-19-56(20-22-57)37-10-8-32(9-11-37)35-25-38-39(40(49)26-35)27-59(47(38)64)45(46(63)54-48-50-15-23-65-48)44-41-6-3-16-58(41)29-51-44/h2,4-5,8-11,15,23-26,29-31,33,45,53H,3,6-7,12-14,16-22,27-28H2,1H3,(H,50,54,63)(H,52,60,61)
• InChIKey: NEPXLCMXWUHIKE-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 165.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.08
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]-N-formylpentanamide?

The IUPAC name of 4-[3-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]-N-formylpentanamide (CID 156516139) is 4-[3-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]-N-formylpentanamide.

What is the SMILES notation for 4-[3-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]-N-formylpentanamide?

The canonical SMILES for 4-[3-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]-N-formylpentanamide is CC(CCC(=O)NC=O)Nc1cccc(C2CCN(CC(=O)N3CCN(c4ccc(-c5cc(F)c6c(c5)C(=O)N(C(C(=O)Nc5nccs5)c5ncn7c5CCC7)C6)cc4)CC3)CC2)c1.

What is the InChIKey of 4-[3-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]-N-formylpentanamide?

The InChIKey is NEPXLCMXWUHIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53FN10O5S/c1-31(7-12-42(61)52-30-60)53-36-5-2-4-34(24-36)33-13-17-55(18-14-33)28-43(62)57-21-19-56(20-22-57)37-10-8-32(9-11-37)35-25-38-39(40(49)26-35)27-59(47(38)64)45(46(63)54-48-50-15-23-65-48)44-41-6-3-16-58(41)29-51-44/h2,4-5,8-11,15,23-26,29-31,33,45,53H,3,6-7,12-14,16-22,27-28H2,1H3,(H,50,54,63)(H,52,60,61).

What are the key properties of 4-[3-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]-N-formylpentanamide?

4-[3-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]-N-formylpentanamide has a molecular weight of 901.08 g/mol, XLogP of 5.81, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]-N-formylpentanamide is sourced from PubChem (CID 156516139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).