(6S)-6-[[(2S)-7-amino-1-[[5-[[(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]oxy]-2,2-difluoro-5-oxopentyl]amino]-1,7-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxooctanoic acid

C42H48BrF2N5O11 — CID 158428425

About (6S)-6-[[(2S)-7-amino-1-[[5-[[(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]oxy]-2,2-difluoro-5-oxopentyl]amino]-1,7-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxooctanoic acid

(6S)-6-[[(2S)-7-amino-1-[[5-[[(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]oxy]-2,2-difluoro-5-oxopentyl]amino]-1,7-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxooctanoic acid (PubChem CID 158428425) has the molecular formula C42H48BrF2N5O11 and a molecular weight of 916.77 g/mol. Its IUPAC name is (6S)-6-[[(2S)-7-amino-1-[[5-[[(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]oxy]-2,2-difluoro-5-oxopentyl]amino]-1,7-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxooctanoic acid.

Molecular Properties

• Compound Name: (6S)-6-[[(2S)-7-amino-1-[[5-[[(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]oxy]-2,2-difluoro-5-oxopentyl]amino]-1,7-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxooctanoic acid
• PubChem CID: 158428425
• Molecular Formula: C42H48BrF2N5O11
• Molecular Weight: 916.77 g/mol
• Exact Mass: 915.25
• IUPAC Name: (6S)-6-[[(2S)-7-amino-1-[[5-[[(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]oxy]-2,2-difluoro-5-oxopentyl]amino]-1,7-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxooctanoic acid
• SMILES: CC[C@@]1(OC(=O)CCC(F)(F)CNC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCC(=O)O)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(Br)cccc3nc2-1
• InChI: InChI=1S/C42H48BrF2N5O11/c1-4-42(28-18-32-36-23(16-26-29(43)8-7-10-30(26)48-36)19-50(32)39(58)27(28)20-60-40(42)59)61-35(55)14-15-41(44,45)21-47-38(57)31(9-5-6-11-33(46)52)49-37(56)25(22(2)3)17-24(51)12-13-34(53)54/h7-8,10,16,18,22,25,31H,4-6,9,11-15,17,19-21H2,1-3H3,(H2,46,52)(H,47,57)(H,49,56)(H,53,54)/t25-,31-,42-/m0/s1
• InChIKey: HBIQIWBYJYOXNT-JNYDTXBBSA-N
• XLogP: 4.55
• TPSA: 243.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.77
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[(2S)-7-amino-1-[[5-[[(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]oxy]-2,2-difluoro-5-oxopentyl]amino]-1,7-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxooctanoic acid?

The IUPAC name of (6S)-6-[[(2S)-7-amino-1-[[5-[[(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]oxy]-2,2-difluoro-5-oxopentyl]amino]-1,7-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxooctanoic acid (CID 158428425) is (6S)-6-[[(2S)-7-amino-1-[[5-[[(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]oxy]-2,2-difluoro-5-oxopentyl]amino]-1,7-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxooctanoic acid.

What is the SMILES notation for (6S)-6-[[(2S)-7-amino-1-[[5-[[(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]oxy]-2,2-difluoro-5-oxopentyl]amino]-1,7-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxooctanoic acid?

The canonical SMILES for (6S)-6-[[(2S)-7-amino-1-[[5-[[(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]oxy]-2,2-difluoro-5-oxopentyl]amino]-1,7-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxooctanoic acid is CC[C@@]1(OC(=O)CCC(F)(F)CNC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCC(=O)O)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(Br)cccc3nc2-1.

What is the InChIKey of (6S)-6-[[(2S)-7-amino-1-[[5-[[(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]oxy]-2,2-difluoro-5-oxopentyl]amino]-1,7-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxooctanoic acid?

The InChIKey is HBIQIWBYJYOXNT-JNYDTXBBSA-N. The full InChI is InChI=1S/C42H48BrF2N5O11/c1-4-42(28-18-32-36-23(16-26-29(43)8-7-10-30(26)48-36)19-50(32)39(58)27(28)20-60-40(42)59)61-35(55)14-15-41(44,45)21-47-38(57)31(9-5-6-11-33(46)52)49-37(56)25(22(2)3)17-24(51)12-13-34(53)54/h7-8,10,16,18,22,25,31H,4-6,9,11-15,17,19-21H2,1-3H3,(H2,46,52)(H,47,57)(H,49,56)(H,53,54)/t25-,31-,42-/m0/s1.

What are the key properties of (6S)-6-[[(2S)-7-amino-1-[[5-[[(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]oxy]-2,2-difluoro-5-oxopentyl]amino]-1,7-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxooctanoic acid?

(6S)-6-[[(2S)-7-amino-1-[[5-[[(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]oxy]-2,2-difluoro-5-oxopentyl]amino]-1,7-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxooctanoic acid has a molecular weight of 916.77 g/mol, XLogP of 4.55, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-[[(2S)-7-amino-1-[[5-[[(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]oxy]-2,2-difluoro-5-oxopentyl]amino]-1,7-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxooctanoic acid is sourced from PubChem (CID 158428425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).