[(19S)-10-[2-[methylsulfinyl(propan-2-yl)amino]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] 1-[4-[[2-[[2-(2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]ethyl carbonate

C39H41N5O11S — CID 155257879

About [(19S)-10-[2-[methylsulfinyl(propan-2-yl)amino]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] 1-[4-[[2-[[2-(2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]ethyl carbonate

[(19S)-10-[2-[methylsulfinyl(propan-2-yl)amino]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] 1-[4-[[2-[[2-(2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]ethyl carbonate (PubChem CID 155257879) has the molecular formula C39H41N5O11S and a molecular weight of 787.85 g/mol. Its IUPAC name is [(19S)-10-[2-[methylsulfinyl(propan-2-yl)amino]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] 1-[4-[[2-[[2-(2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]ethyl carbonate.

Molecular Properties

• Compound Name: [(19S)-10-[2-[methylsulfinyl(propan-2-yl)amino]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] 1-[4-[[2-[[2-(2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]ethyl carbonate
• PubChem CID: 155257879
• Molecular Formula: C39H41N5O11S
• Molecular Weight: 787.85 g/mol
• Exact Mass: 787.25
• IUPAC Name: [(19S)-10-[2-[methylsulfinyl(propan-2-yl)amino]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] 1-[4-[[2-[[2-(2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]ethyl carbonate
• SMILES: CC(OC(=O)O[C@@H]1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN(C(C)C)S(C)=O)c1ccc(NC(=O)CNC(=O)COCC=O)cc1
• InChI: InChI=1S/C39H41N5O11S/c1-22(2)44(56(4)51)14-13-26-27-7-5-6-8-31(27)42-35-29(26)19-43-32(35)17-28-30(37(43)48)20-53-38(49)36(28)55-39(50)54-23(3)24-9-11-25(12-10-24)41-33(46)18-40-34(47)21-52-16-15-45/h5-12,15,17,22-23,36H,13-14,16,18-21H2,1-4H3,(H,40,47)(H,41,46)/t23?,36-,56?/m0/s1
• InChIKey: YGPXIRQRVTXKBE-WWAYOMHISA-N
• XLogP: 3.25
• TPSA: 201.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.85
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(19S)-10-[2-[methylsulfinyl(propan-2-yl)amino]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] 1-[4-[[2-[[2-(2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]ethyl carbonate?

The IUPAC name of [(19S)-10-[2-[methylsulfinyl(propan-2-yl)amino]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] 1-[4-[[2-[[2-(2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]ethyl carbonate (CID 155257879) is [(19S)-10-[2-[methylsulfinyl(propan-2-yl)amino]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] 1-[4-[[2-[[2-(2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]ethyl carbonate.

What is the SMILES notation for [(19S)-10-[2-[methylsulfinyl(propan-2-yl)amino]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] 1-[4-[[2-[[2-(2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]ethyl carbonate?

The canonical SMILES for [(19S)-10-[2-[methylsulfinyl(propan-2-yl)amino]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] 1-[4-[[2-[[2-(2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]ethyl carbonate is CC(OC(=O)O[C@@H]1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN(C(C)C)S(C)=O)c1ccc(NC(=O)CNC(=O)COCC=O)cc1.

What is the InChIKey of [(19S)-10-[2-[methylsulfinyl(propan-2-yl)amino]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] 1-[4-[[2-[[2-(2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]ethyl carbonate?

The InChIKey is YGPXIRQRVTXKBE-WWAYOMHISA-N. The full InChI is InChI=1S/C39H41N5O11S/c1-22(2)44(56(4)51)14-13-26-27-7-5-6-8-31(27)42-35-29(26)19-43-32(35)17-28-30(37(43)48)20-53-38(49)36(28)55-39(50)54-23(3)24-9-11-25(12-10-24)41-33(46)18-40-34(47)21-52-16-15-45/h5-12,15,17,22-23,36H,13-14,16,18-21H2,1-4H3,(H,40,47)(H,41,46)/t23?,36-,56?/m0/s1.

What are the key properties of [(19S)-10-[2-[methylsulfinyl(propan-2-yl)amino]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] 1-[4-[[2-[[2-(2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]ethyl carbonate?

[(19S)-10-[2-[methylsulfinyl(propan-2-yl)amino]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] 1-[4-[[2-[[2-(2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]ethyl carbonate has a molecular weight of 787.85 g/mol, XLogP of 3.25, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-10-[2-[methylsulfinyl(propan-2-yl)amino]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] 1-[4-[[2-[[2-(2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]ethyl carbonate is sourced from PubChem (CID 155257879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).