[(19S)-10,19-diethyl-7-methyl-14,18-dioxo-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] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C35H43N3O6 — CID 161495388

About [(19S)-10,19-diethyl-7-methyl-14,18-dioxo-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] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

[(19S)-10,19-diethyl-7-methyl-14,18-dioxo-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] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 161495388) has the molecular formula C35H43N3O6 and a molecular weight of 601.74 g/mol. Its IUPAC name is [(19S)-10,19-diethyl-7-methyl-14,18-dioxo-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] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: [(19S)-10,19-diethyl-7-methyl-14,18-dioxo-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] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• PubChem CID: 161495388
• Molecular Formula: C35H43N3O6
• Molecular Weight: 601.74 g/mol
• Exact Mass: 601.32
• IUPAC Name: [(19S)-10,19-diethyl-7-methyl-14,18-dioxo-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] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• SMILES: CCc1c2c(nc3ccc(C)cc13)-c1cc3c(c(=O)n1C2)CCC(=O)[C@@]3(CC)OC(=O)CCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C35H43N3O6/c1-7-22-24-18-21(3)13-15-27(24)37-31-25(22)20-38-28(31)19-26-23(32(38)41)14-16-29(39)35(26,8-2)43-30(40)12-10-9-11-17-36-33(42)44-34(4,5)6/h13,15,18-19H,7-12,14,16-17,20H2,1-6H3,(H,36,42)/t35-/m0/s1
• InChIKey: WGCYZZCNAVZJAO-DHUJRADRSA-N
• XLogP: 6.04
• TPSA: 116.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.74
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(19S)-10,19-diethyl-7-methyl-14,18-dioxo-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] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The IUPAC name of [(19S)-10,19-diethyl-7-methyl-14,18-dioxo-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] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 161495388) is [(19S)-10,19-diethyl-7-methyl-14,18-dioxo-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] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

What is the SMILES notation for [(19S)-10,19-diethyl-7-methyl-14,18-dioxo-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] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The canonical SMILES for [(19S)-10,19-diethyl-7-methyl-14,18-dioxo-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] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CCc1c2c(nc3ccc(C)cc13)-c1cc3c(c(=O)n1C2)CCC(=O)[C@@]3(CC)OC(=O)CCCCCNC(=O)OC(C)(C)C.

What is the InChIKey of [(19S)-10,19-diethyl-7-methyl-14,18-dioxo-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] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The InChIKey is WGCYZZCNAVZJAO-DHUJRADRSA-N. The full InChI is InChI=1S/C35H43N3O6/c1-7-22-24-18-21(3)13-15-27(24)37-31-25(22)20-38-28(31)19-26-23(32(38)41)14-16-29(39)35(26,8-2)43-30(40)12-10-9-11-17-36-33(42)44-34(4,5)6/h13,15,18-19H,7-12,14,16-17,20H2,1-6H3,(H,36,42)/t35-/m0/s1.

What are the key properties of [(19S)-10,19-diethyl-7-methyl-14,18-dioxo-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] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

[(19S)-10,19-diethyl-7-methyl-14,18-dioxo-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] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 601.74 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-10,19-diethyl-7-methyl-14,18-dioxo-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] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 161495388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).