[(19S)-8-bromo-19-ethyl-14,18-dioxo-17-oxa-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] 5-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]phenyl]methoxycarbonylamino]-4,4-difluoropentanoate

C49H57BrF2N8O12 — CID 118434429

About [(19S)-8-bromo-19-ethyl-14,18-dioxo-17-oxa-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] 5-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]phenyl]methoxycarbonylamino]-4,4-difluoropentanoate

[(19S)-8-bromo-19-ethyl-14,18-dioxo-17-oxa-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] 5-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]phenyl]methoxycarbonylamino]-4,4-difluoropentanoate (PubChem CID 118434429) has the molecular formula C49H57BrF2N8O12 and a molecular weight of 1067.94 g/mol. Its IUPAC name is [(19S)-8-bromo-19-ethyl-14,18-dioxo-17-oxa-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] 5-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]phenyl]methoxycarbonylamino]-4,4-difluoropentanoate.

Molecular Properties

• Compound Name: [(19S)-8-bromo-19-ethyl-14,18-dioxo-17-oxa-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] 5-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]phenyl]methoxycarbonylamino]-4,4-difluoropentanoate
• PubChem CID: 118434429
• Molecular Formula: C49H57BrF2N8O12
• Molecular Weight: 1067.94 g/mol
• Exact Mass: 1066.32
• IUPAC Name: [(19S)-8-bromo-19-ethyl-14,18-dioxo-17-oxa-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] 5-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]phenyl]methoxycarbonylamino]-4,4-difluoropentanoate
• SMILES: CC[C@@]1(OC(=O)CCC(F)(F)CNC(=O)OCc2ccc(N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](CCCNC(N)=O)C(N)=O)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(Br)cccc3nc2-1
• InChI: InChI=1S/C49H57BrF2N8O12/c1-7-49(32-21-36-39-28(20-30-33(50)10-8-11-34(30)57-39)22-59(36)41(63)31(32)24-69-43(49)65)71-37(61)17-18-48(51,52)25-56-45(67)70-23-27-13-15-29(16-14-27)60(35(40(53)62)12-9-19-55-44(54)66)42(64)38(26(2)3)58-46(68)72-47(4,5)6/h8,10-11,13-16,20-21,26,35,38H,7,9,12,17-19,22-25H2,1-6H3,(H2,53,62)(H,56,67)(H,58,68)(H3,54,55,66)/t35-,38-,49-/m0/s1
• InChIKey: IUAYDKTTXVIOIV-SXSYTAJFSA-N
• XLogP: 5.92
• TPSA: 282.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.94
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(19S)-8-bromo-19-ethyl-14,18-dioxo-17-oxa-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] 5-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]phenyl]methoxycarbonylamino]-4,4-difluoropentanoate?

The IUPAC name of [(19S)-8-bromo-19-ethyl-14,18-dioxo-17-oxa-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] 5-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]phenyl]methoxycarbonylamino]-4,4-difluoropentanoate (CID 118434429) is [(19S)-8-bromo-19-ethyl-14,18-dioxo-17-oxa-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] 5-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]phenyl]methoxycarbonylamino]-4,4-difluoropentanoate.

What is the SMILES notation for [(19S)-8-bromo-19-ethyl-14,18-dioxo-17-oxa-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] 5-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]phenyl]methoxycarbonylamino]-4,4-difluoropentanoate?

The canonical SMILES for [(19S)-8-bromo-19-ethyl-14,18-dioxo-17-oxa-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] 5-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]phenyl]methoxycarbonylamino]-4,4-difluoropentanoate is CC[C@@]1(OC(=O)CCC(F)(F)CNC(=O)OCc2ccc(N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](CCCNC(N)=O)C(N)=O)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(Br)cccc3nc2-1.

What is the InChIKey of [(19S)-8-bromo-19-ethyl-14,18-dioxo-17-oxa-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] 5-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]phenyl]methoxycarbonylamino]-4,4-difluoropentanoate?

The InChIKey is IUAYDKTTXVIOIV-SXSYTAJFSA-N. The full InChI is InChI=1S/C49H57BrF2N8O12/c1-7-49(32-21-36-39-28(20-30-33(50)10-8-11-34(30)57-39)22-59(36)41(63)31(32)24-69-43(49)65)71-37(61)17-18-48(51,52)25-56-45(67)70-23-27-13-15-29(16-14-27)60(35(40(53)62)12-9-19-55-44(54)66)42(64)38(26(2)3)58-46(68)72-47(4,5)6/h8,10-11,13-16,20-21,26,35,38H,7,9,12,17-19,22-25H2,1-6H3,(H2,53,62)(H,56,67)(H,58,68)(H3,54,55,66)/t35-,38-,49-/m0/s1.

What are the key properties of [(19S)-8-bromo-19-ethyl-14,18-dioxo-17-oxa-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] 5-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]phenyl]methoxycarbonylamino]-4,4-difluoropentanoate?

[(19S)-8-bromo-19-ethyl-14,18-dioxo-17-oxa-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] 5-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]phenyl]methoxycarbonylamino]-4,4-difluoropentanoate has a molecular weight of 1067.94 g/mol, XLogP of 5.92, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-8-bromo-19-ethyl-14,18-dioxo-17-oxa-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] 5-[[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]phenyl]methoxycarbonylamino]-4,4-difluoropentanoate is sourced from PubChem (CID 118434429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).