[(19S)-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-[(4-chlorobenzoyl)carbamothioylamino]propanoate

C31H25ClN4O6S — CID 162645662

About [(19S)-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-[(4-chlorobenzoyl)carbamothioylamino]propanoate

[(19S)-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-[(4-chlorobenzoyl)carbamothioylamino]propanoate (PubChem CID 162645662) has the molecular formula C31H25ClN4O6S and a molecular weight of 617.08 g/mol. Its IUPAC name is [(19S)-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-[(4-chlorobenzoyl)carbamothioylamino]propanoate.

Molecular Properties

• Compound Name: [(19S)-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-[(4-chlorobenzoyl)carbamothioylamino]propanoate
• PubChem CID: 162645662
• Molecular Formula: C31H25ClN4O6S
• Molecular Weight: 617.08 g/mol
• Exact Mass: 616.12
• IUPAC Name: [(19S)-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-[(4-chlorobenzoyl)carbamothioylamino]propanoate
• SMILES: CC[C@@]1(OC(=O)CCNC(=S)NC(=O)c2ccc(Cl)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
• InChI: InChI=1S/C31H25ClN4O6S/c1-2-31(42-25(37)11-12-33-30(43)35-27(38)17-7-9-20(32)10-8-17)22-14-24-26-19(13-18-5-3-4-6-23(18)34-26)15-36(24)28(39)21(22)16-41-29(31)40/h3-10,13-14H,2,11-12,15-16H2,1H3,(H2,33,35,38,43)/t31-/m0/s1
• InChIKey: ZEMMMZOWHXMBLZ-HKBQPEDESA-N
• XLogP: 3.98
• TPSA: 128.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.08
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(19S)-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-[(4-chlorobenzoyl)carbamothioylamino]propanoate?

The IUPAC name of [(19S)-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-[(4-chlorobenzoyl)carbamothioylamino]propanoate (CID 162645662) is [(19S)-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-[(4-chlorobenzoyl)carbamothioylamino]propanoate.

What is the SMILES notation for [(19S)-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-[(4-chlorobenzoyl)carbamothioylamino]propanoate?

The canonical SMILES for [(19S)-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-[(4-chlorobenzoyl)carbamothioylamino]propanoate is CC[C@@]1(OC(=O)CCNC(=S)NC(=O)c2ccc(Cl)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.

What is the InChIKey of [(19S)-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-[(4-chlorobenzoyl)carbamothioylamino]propanoate?

The InChIKey is ZEMMMZOWHXMBLZ-HKBQPEDESA-N. The full InChI is InChI=1S/C31H25ClN4O6S/c1-2-31(42-25(37)11-12-33-30(43)35-27(38)17-7-9-20(32)10-8-17)22-14-24-26-19(13-18-5-3-4-6-23(18)34-26)15-36(24)28(39)21(22)16-41-29(31)40/h3-10,13-14H,2,11-12,15-16H2,1H3,(H2,33,35,38,43)/t31-/m0/s1.

What are the key properties of [(19S)-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-[(4-chlorobenzoyl)carbamothioylamino]propanoate?

[(19S)-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-[(4-chlorobenzoyl)carbamothioylamino]propanoate has a molecular weight of 617.08 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-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-[(4-chlorobenzoyl)carbamothioylamino]propanoate is sourced from PubChem (CID 162645662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).