trans-(1R,2R)-2-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]cyclopropane-1-carboxamide

C48H60N10O6S — CID 172513934

About trans-(1R,2R)-2-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]cyclopropane-1-carboxamide

trans-(1R,2R)-2-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 172513934) has the molecular formula C48H60N10O6S and a molecular weight of 905.14 g/mol. Its IUPAC name is trans-(1R,2R)-2-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]cyclopropane-1-carboxamide
• PubChem CID: 172513934
• Molecular Formula: C48H60N10O6S
• Molecular Weight: 905.14 g/mol
• Exact Mass: 904.44
• IUPAC Name: trans-(1R,2R)-2-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]cyclopropane-1-carboxamide
• SMILES: CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)CCCCCCN4CC5(CCN(C(=O)[C@@H]6C[C@H]6C(=O)NCc6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)C5)C4)c3)cn2)CC1
• InChI: InChI=1S/C48H60N10O6S/c1-47(49)14-18-56(19-15-47)39-25-51-42(26-50-39)65-34-8-6-7-33(22-34)53-40(59)9-4-2-3-5-17-55-28-48(29-55)16-20-57(30-48)45(63)37-23-36(37)43(61)52-24-31-10-11-35-32(21-31)27-58(46(35)64)38-12-13-41(60)54-44(38)62/h6-8,10-11,21-22,25-26,36-38H,2-5,9,12-20,23-24,27-30,49H2,1H3,(H,52,61)(H,53,59)(H,54,60,62)/t36-,37-,38?/m1/s1
• InChIKey: PFUMWOZKRWKIQL-QCUZFKLTSA-N
• XLogP: 4.08
• TPSA: 203.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.14
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-2-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]cyclopropane-1-carboxamide (CID 172513934) is trans-(1R,2R)-2-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-2-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-2-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]cyclopropane-1-carboxamide is CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)CCCCCCN4CC5(CCN(C(=O)[C@@H]6C[C@H]6C(=O)NCc6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)C5)C4)c3)cn2)CC1.

What is the InChIKey of trans-(1R,2R)-2-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]cyclopropane-1-carboxamide?

The InChIKey is PFUMWOZKRWKIQL-QCUZFKLTSA-N. The full InChI is InChI=1S/C48H60N10O6S/c1-47(49)14-18-56(19-15-47)39-25-51-42(26-50-39)65-34-8-6-7-33(22-34)53-40(59)9-4-2-3-5-17-55-28-48(29-55)16-20-57(30-48)45(63)37-23-36(37)43(61)52-24-31-10-11-35-32(21-31)27-58(46(35)64)38-12-13-41(60)54-44(38)62/h6-8,10-11,21-22,25-26,36-38H,2-5,9,12-20,23-24,27-30,49H2,1H3,(H,52,61)(H,53,59)(H,54,60,62)/t36-,37-,38?/m1/s1.

What are the key properties of trans-(1R,2R)-2-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]cyclopropane-1-carboxamide?

trans-(1R,2R)-2-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 905.14 g/mol, XLogP of 4.08, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 172513934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).