[4-[[2-[[2-[2-(ethylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl [(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] carbonate

C40H44N6O11S — CID 155257880

About [4-[[2-[[2-[2-(ethylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl [(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] carbonate

[4-[[2-[[2-[2-(ethylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl [(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] carbonate (PubChem CID 155257880) has the molecular formula C40H44N6O11S and a molecular weight of 816.89 g/mol. Its IUPAC name is [4-[[2-[[2-[2-(ethylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl [(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] carbonate.

Molecular Properties

• Compound Name: [4-[[2-[[2-[2-(ethylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl [(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] carbonate
• PubChem CID: 155257880
• Molecular Formula: C40H44N6O11S
• Molecular Weight: 816.89 g/mol
• Exact Mass: 816.28
• IUPAC Name: [4-[[2-[[2-[2-(ethylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl [(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] carbonate
• SMILES: CCNC(=O)COCC(=O)NCC(=O)Nc1ccc(COC(=O)O[C@@H]2C(=O)OCc3c2cc2n(c3=O)Cc3c-2nc2ccccc2c3CCN(C(C)C)S(C)=O)cc1
• InChI: InChI=1S/C40H44N6O11S/c1-5-41-34(48)21-54-22-35(49)42-17-33(47)43-25-12-10-24(11-13-25)19-56-40(52)57-37-28-16-32-36-29(18-45(32)38(50)30(28)20-55-39(37)51)26(14-15-46(23(2)3)58(4)53)27-8-6-7-9-31(27)44-36/h6-13,16,23,37H,5,14-15,17-22H2,1-4H3,(H,41,48)(H,42,49)(H,43,47)/t37-,58?/m0/s1
• InChIKey: IXULMUVDAQTFHN-BVARLVFGSA-N
• XLogP: 2.63
• TPSA: 213.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.89
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-[2-(ethylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl [(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] carbonate?

The IUPAC name of [4-[[2-[[2-[2-(ethylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl [(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] carbonate (CID 155257880) is [4-[[2-[[2-[2-(ethylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl [(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] carbonate.

What is the SMILES notation for [4-[[2-[[2-[2-(ethylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl [(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] carbonate?

The canonical SMILES for [4-[[2-[[2-[2-(ethylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl [(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] carbonate is CCNC(=O)COCC(=O)NCC(=O)Nc1ccc(COC(=O)O[C@@H]2C(=O)OCc3c2cc2n(c3=O)Cc3c-2nc2ccccc2c3CCN(C(C)C)S(C)=O)cc1.

What is the InChIKey of [4-[[2-[[2-[2-(ethylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl [(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] carbonate?

The InChIKey is IXULMUVDAQTFHN-BVARLVFGSA-N. The full InChI is InChI=1S/C40H44N6O11S/c1-5-41-34(48)21-54-22-35(49)42-17-33(47)43-25-12-10-24(11-13-25)19-56-40(52)57-37-28-16-32-36-29(18-45(32)38(50)30(28)20-55-39(37)51)26(14-15-46(23(2)3)58(4)53)27-8-6-7-9-31(27)44-36/h6-13,16,23,37H,5,14-15,17-22H2,1-4H3,(H,41,48)(H,42,49)(H,43,47)/t37-,58?/m0/s1.

What are the key properties of [4-[[2-[[2-[2-(ethylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl [(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] carbonate?

[4-[[2-[[2-[2-(ethylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl [(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] carbonate has a molecular weight of 816.89 g/mol, XLogP of 2.63, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-[2-(ethylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl [(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] carbonate is sourced from PubChem (CID 155257880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).