[(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-[[(2R,5S)-5-amino-2-(5-amino-5-oxopentyl)-6-methyl-4-oxoheptanoyl]amino]-4,4-difluoropentanoate

C38H44BrF2N5O8 — CID 149418192

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-[[(2R,5S)-5-amino-2-(5-amino-5-oxopentyl)-6-methyl-4-oxoheptanoyl]amino]-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-[[(2R,5S)-5-amino-2-(5-amino-5-oxopentyl)-6-methyl-4-oxoheptanoyl]amino]-4,4-difluoropentanoate (PubChem CID 149418192) has the molecular formula C38H44BrF2N5O8 and a molecular weight of 816.70 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-[[(2R,5S)-5-amino-2-(5-amino-5-oxopentyl)-6-methyl-4-oxoheptanoyl]amino]-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-[[(2R,5S)-5-amino-2-(5-amino-5-oxopentyl)-6-methyl-4-oxoheptanoyl]amino]-4,4-difluoropentanoate
• PubChem CID: 149418192
• Molecular Formula: C38H44BrF2N5O8
• Molecular Weight: 816.70 g/mol
• Exact Mass: 815.23
• 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-[[(2R,5S)-5-amino-2-(5-amino-5-oxopentyl)-6-methyl-4-oxoheptanoyl]amino]-4,4-difluoropentanoate
• SMILES: CC[C@@]1(OC(=O)CCC(F)(F)CNC(=O)[C@H](CCCCC(N)=O)CC(=O)[C@@H](N)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(Br)cccc3nc2-1
• InChI: InChI=1S/C38H44BrF2N5O8/c1-4-38(25-16-28-33-22(14-23-26(39)9-7-10-27(23)45-33)17-46(28)35(51)24(25)18-53-36(38)52)54-31(49)12-13-37(40,41)19-44-34(50)21(8-5-6-11-30(42)48)15-29(47)32(43)20(2)3/h7,9-10,14,16,20-21,32H,4-6,8,11-13,15,17-19,43H2,1-3H3,(H2,42,48)(H,44,50)/t21-,32+,38+/m1/s1
• InChIKey: YSPKZYOUZHCNLH-MPQXLKJBSA-N
• XLogP: 4.53
• TPSA: 202.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.70
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[[(2R,5S)-5-amino-2-(5-amino-5-oxopentyl)-6-methyl-4-oxoheptanoyl]amino]-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-[[(2R,5S)-5-amino-2-(5-amino-5-oxopentyl)-6-methyl-4-oxoheptanoyl]amino]-4,4-difluoropentanoate (CID 149418192) 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-[[(2R,5S)-5-amino-2-(5-amino-5-oxopentyl)-6-methyl-4-oxoheptanoyl]amino]-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-[[(2R,5S)-5-amino-2-(5-amino-5-oxopentyl)-6-methyl-4-oxoheptanoyl]amino]-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-[[(2R,5S)-5-amino-2-(5-amino-5-oxopentyl)-6-methyl-4-oxoheptanoyl]amino]-4,4-difluoropentanoate is CC[C@@]1(OC(=O)CCC(F)(F)CNC(=O)[C@H](CCCCC(N)=O)CC(=O)[C@@H](N)C(C)C)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-[[(2R,5S)-5-amino-2-(5-amino-5-oxopentyl)-6-methyl-4-oxoheptanoyl]amino]-4,4-difluoropentanoate?

The InChIKey is YSPKZYOUZHCNLH-MPQXLKJBSA-N. The full InChI is InChI=1S/C38H44BrF2N5O8/c1-4-38(25-16-28-33-22(14-23-26(39)9-7-10-27(23)45-33)17-46(28)35(51)24(25)18-53-36(38)52)54-31(49)12-13-37(40,41)19-44-34(50)21(8-5-6-11-30(42)48)15-29(47)32(43)20(2)3/h7,9-10,14,16,20-21,32H,4-6,8,11-13,15,17-19,43H2,1-3H3,(H2,42,48)(H,44,50)/t21-,32+,38+/m1/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-[[(2R,5S)-5-amino-2-(5-amino-5-oxopentyl)-6-methyl-4-oxoheptanoyl]amino]-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-[[(2R,5S)-5-amino-2-(5-amino-5-oxopentyl)-6-methyl-4-oxoheptanoyl]amino]-4,4-difluoropentanoate has a molecular weight of 816.70 g/mol, XLogP of 4.53, 17 rotatable bonds, 3 hydrogen bond donors, and 11 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-[[(2R,5S)-5-amino-2-(5-amino-5-oxopentyl)-6-methyl-4-oxoheptanoyl]amino]-4,4-difluoropentanoate is sourced from PubChem (CID 149418192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).