[(19S)-10-[butyl(dimethyl)-λ4-sulfanyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C34H43N3O7S — CID 142160622

About [(19S)-10-[butyl(dimethyl)-λ4-sulfanyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(19S)-10-[butyl(dimethyl)-λ4-sulfanyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 142160622) has the molecular formula C34H43N3O7S and a molecular weight of 637.80 g/mol. Its IUPAC name is [(19S)-10-[butyl(dimethyl)-λ4-sulfanyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: [(19S)-10-[butyl(dimethyl)-λ4-sulfanyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 142160622
• Molecular Formula: C34H43N3O7S
• Molecular Weight: 637.80 g/mol
• Exact Mass: 637.28
• IUPAC Name: [(19S)-10-[butyl(dimethyl)-λ4-sulfanyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CCCCS(C)(C)c1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H43N3O7S/c1-8-10-17-45(6,7)29-21-13-11-12-14-25(21)36-28-22(29)19-37-26(28)18-24-23(30(37)39)20-42-31(40)34(24,9-2)43-27(38)15-16-35-32(41)44-33(3,4)5/h11-14,18H,8-10,15-17,19-20H2,1-7H3,(H,35,41)/t34-/m0/s1
• InChIKey: NELZZQOFOJCVAZ-UMSFTDKQSA-N
• XLogP: 5.77
• TPSA: 125.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.80
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(19S)-10-[butyl(dimethyl)-λ4-sulfanyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of [(19S)-10-[butyl(dimethyl)-λ4-sulfanyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 142160622) is [(19S)-10-[butyl(dimethyl)-λ4-sulfanyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for [(19S)-10-[butyl(dimethyl)-λ4-sulfanyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for [(19S)-10-[butyl(dimethyl)-λ4-sulfanyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCCCS(C)(C)c1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CCNC(=O)OC(C)(C)C.

What is the InChIKey of [(19S)-10-[butyl(dimethyl)-λ4-sulfanyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is NELZZQOFOJCVAZ-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H43N3O7S/c1-8-10-17-45(6,7)29-21-13-11-12-14-25(21)36-28-22(29)19-37-26(28)18-24-23(30(37)39)20-42-31(40)34(24,9-2)43-27(38)15-16-35-32(41)44-33(3,4)5/h11-14,18H,8-10,15-17,19-20H2,1-7H3,(H,35,41)/t34-/m0/s1.

What are the key properties of [(19S)-10-[butyl(dimethyl)-λ4-sulfanyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

[(19S)-10-[butyl(dimethyl)-λ4-sulfanyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 637.80 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-10-[butyl(dimethyl)-λ4-sulfanyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 142160622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).