tert-butyl 5-(1-amino-3-hydroxypropyl)-2-[3-[7-[5-(1-amino-3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-hydroxy-2,3-dihydro-1H-isoindole-1-carbonyl]-7-hydroxy-2,3-dihydro-1H-isoindol-4-yl]indole-1-carboxylate

C49H56N6O9 — CID 174551819

About tert-butyl 5-(1-amino-3-hydroxypropyl)-2-[3-[7-[5-(1-amino-3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-hydroxy-2,3-dihydro-1H-isoindole-1-carbonyl]-7-hydroxy-2,3-dihydro-1H-isoindol-4-yl]indole-1-carboxylate

tert-butyl 5-(1-amino-3-hydroxypropyl)-2-[3-[7-[5-(1-amino-3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-hydroxy-2,3-dihydro-1H-isoindole-1-carbonyl]-7-hydroxy-2,3-dihydro-1H-isoindol-4-yl]indole-1-carboxylate (PubChem CID 174551819) has the molecular formula C49H56N6O9 and a molecular weight of 873.02 g/mol. Its IUPAC name is tert-butyl 5-(1-amino-3-hydroxypropyl)-2-[3-[7-[5-(1-amino-3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-hydroxy-2,3-dihydro-1H-isoindole-1-carbonyl]-7-hydroxy-2,3-dihydro-1H-isoindol-4-yl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-(1-amino-3-hydroxypropyl)-2-[3-[7-[5-(1-amino-3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-hydroxy-2,3-dihydro-1H-isoindole-1-carbonyl]-7-hydroxy-2,3-dihydro-1H-isoindol-4-yl]indole-1-carboxylate
• PubChem CID: 174551819
• Molecular Formula: C49H56N6O9
• Molecular Weight: 873.02 g/mol
• Exact Mass: 872.41
• IUPAC Name: tert-butyl 5-(1-amino-3-hydroxypropyl)-2-[3-[7-[5-(1-amino-3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-hydroxy-2,3-dihydro-1H-isoindole-1-carbonyl]-7-hydroxy-2,3-dihydro-1H-isoindol-4-yl]indole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1c(-c2ccc(O)c3c2C(C(=O)C2NCc4c(O)ccc(-c5cc6cc(C(N)CCO)ccc6n5C(=O)OC(C)(C)C)c42)NC3)cc2cc(C(N)CCO)ccc21
• InChI: InChI=1S/C49H56N6O9/c1-48(2,3)63-46(61)54-35-11-7-25(33(50)15-17-56)19-27(35)21-37(54)29-9-13-39(58)31-23-52-43(41(29)31)45(60)44-42-30(10-14-40(59)32(42)24-53-44)38-22-28-20-26(34(51)16-18-57)8-12-36(28)55(38)47(62)64-49(4,5)6/h7-14,19-22,33-34,43-44,52-53,56-59H,15-18,23-24,50-51H2,1-6H3
• InChIKey: UEJGMILRLGAGLP-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 236.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	873.02
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(1-amino-3-hydroxypropyl)-2-[3-[7-[5-(1-amino-3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-hydroxy-2,3-dihydro-1H-isoindole-1-carbonyl]-7-hydroxy-2,3-dihydro-1H-isoindol-4-yl]indole-1-carboxylate?

The IUPAC name of tert-butyl 5-(1-amino-3-hydroxypropyl)-2-[3-[7-[5-(1-amino-3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-hydroxy-2,3-dihydro-1H-isoindole-1-carbonyl]-7-hydroxy-2,3-dihydro-1H-isoindol-4-yl]indole-1-carboxylate (CID 174551819) is tert-butyl 5-(1-amino-3-hydroxypropyl)-2-[3-[7-[5-(1-amino-3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-hydroxy-2,3-dihydro-1H-isoindole-1-carbonyl]-7-hydroxy-2,3-dihydro-1H-isoindol-4-yl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-(1-amino-3-hydroxypropyl)-2-[3-[7-[5-(1-amino-3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-hydroxy-2,3-dihydro-1H-isoindole-1-carbonyl]-7-hydroxy-2,3-dihydro-1H-isoindol-4-yl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 5-(1-amino-3-hydroxypropyl)-2-[3-[7-[5-(1-amino-3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-hydroxy-2,3-dihydro-1H-isoindole-1-carbonyl]-7-hydroxy-2,3-dihydro-1H-isoindol-4-yl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc(O)c3c2C(C(=O)C2NCc4c(O)ccc(-c5cc6cc(C(N)CCO)ccc6n5C(=O)OC(C)(C)C)c42)NC3)cc2cc(C(N)CCO)ccc21.

What is the InChIKey of tert-butyl 5-(1-amino-3-hydroxypropyl)-2-[3-[7-[5-(1-amino-3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-hydroxy-2,3-dihydro-1H-isoindole-1-carbonyl]-7-hydroxy-2,3-dihydro-1H-isoindol-4-yl]indole-1-carboxylate?

The InChIKey is UEJGMILRLGAGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56N6O9/c1-48(2,3)63-46(61)54-35-11-7-25(33(50)15-17-56)19-27(35)21-37(54)29-9-13-39(58)31-23-52-43(41(29)31)45(60)44-42-30(10-14-40(59)32(42)24-53-44)38-22-28-20-26(34(51)16-18-57)8-12-36(28)55(38)47(62)64-49(4,5)6/h7-14,19-22,33-34,43-44,52-53,56-59H,15-18,23-24,50-51H2,1-6H3.

What are the key properties of tert-butyl 5-(1-amino-3-hydroxypropyl)-2-[3-[7-[5-(1-amino-3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-hydroxy-2,3-dihydro-1H-isoindole-1-carbonyl]-7-hydroxy-2,3-dihydro-1H-isoindol-4-yl]indole-1-carboxylate?

tert-butyl 5-(1-amino-3-hydroxypropyl)-2-[3-[7-[5-(1-amino-3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-hydroxy-2,3-dihydro-1H-isoindole-1-carbonyl]-7-hydroxy-2,3-dihydro-1H-isoindol-4-yl]indole-1-carboxylate has a molecular weight of 873.02 g/mol, XLogP of 7.23, 10 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-(1-amino-3-hydroxypropyl)-2-[3-[7-[5-(1-amino-3-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-4-hydroxy-2,3-dihydro-1H-isoindole-1-carbonyl]-7-hydroxy-2,3-dihydro-1H-isoindol-4-yl]indole-1-carboxylate is sourced from PubChem (CID 174551819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).