[(19S)-10,19-diethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] acetate

C32H37N3O8 — CID 12071412

About [(19S)-10,19-diethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] acetate

[(19S)-10,19-diethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] acetate (PubChem CID 12071412) has the molecular formula C32H37N3O8 and a molecular weight of 591.66 g/mol. Its IUPAC name is [(19S)-10,19-diethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] acetate.

Molecular Properties

• Compound Name: [(19S)-10,19-diethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] acetate
• PubChem CID: 12071412
• Molecular Formula: C32H37N3O8
• Molecular Weight: 591.66 g/mol
• Exact Mass: 591.26
• IUPAC Name: [(19S)-10,19-diethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] acetate
• SMILES: CCc1c2c(nc3ccc(OCCCNC(=O)OC(C)(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(C)=O
• InChI: InChI=1S/C32H37N3O8/c1-7-20-21-14-19(40-13-9-12-33-30(39)43-31(4,5)6)10-11-25(21)34-27-22(20)16-35-26(27)15-24-23(28(35)37)17-41-29(38)32(24,8-2)42-18(3)36/h10-11,14-15H,7-9,12-13,16-17H2,1-6H3,(H,33,39)/t32-/m0/s1
• InChIKey: DVLDXICHUXUNMV-YTTGMZPUSA-N
• XLogP: 4.51
• TPSA: 135.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.66
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(19S)-10,19-diethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] acetate?

The IUPAC name of [(19S)-10,19-diethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] acetate (CID 12071412) is [(19S)-10,19-diethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] acetate.

What is the SMILES notation for [(19S)-10,19-diethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] acetate?

The canonical SMILES for [(19S)-10,19-diethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] acetate is CCc1c2c(nc3ccc(OCCCNC(=O)OC(C)(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(C)=O.

What is the InChIKey of [(19S)-10,19-diethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] acetate?

The InChIKey is DVLDXICHUXUNMV-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H37N3O8/c1-7-20-21-14-19(40-13-9-12-33-30(39)43-31(4,5)6)10-11-25(21)34-27-22(20)16-35-26(27)15-24-23(28(35)37)17-41-29(38)32(24,8-2)42-18(3)36/h10-11,14-15H,7-9,12-13,16-17H2,1-6H3,(H,33,39)/t32-/m0/s1.

What are the key properties of [(19S)-10,19-diethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] acetate?

[(19S)-10,19-diethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] acetate has a molecular weight of 591.66 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-10,19-diethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] acetate is sourced from PubChem (CID 12071412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).