[4-[[2-[[(2S)-2-[3-[2-[2-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (2R)-2-[[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl]azetidine-1-carboxylate

C69H81Br2FN12O16 — CID 170213754

About [4-[[2-[[(2S)-2-[3-[2-[2-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (2R)-2-[[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl]azetidine-1-carboxylate

[4-[[2-[[(2S)-2-[3-[2-[2-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (2R)-2-[[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl]azetidine-1-carboxylate (PubChem CID 170213754) has the molecular formula C69H81Br2FN12O16 and a molecular weight of 1513.28 g/mol. Its IUPAC name is [4-[[2-[[(2S)-2-[3-[2-[2-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (2R)-2-[[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[2-[[(2S)-2-[3-[2-[2-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (2R)-2-[[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl]azetidine-1-carboxylate
• PubChem CID: 170213754
• Molecular Formula: C69H81Br2FN12O16
• Molecular Weight: 1513.28 g/mol
• Exact Mass: 1510.42
• IUPAC Name: [4-[[2-[[(2S)-2-[3-[2-[2-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (2R)-2-[[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl]azetidine-1-carboxylate
• SMILES: CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@H](NC(=O)[C@H]1CCN1C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)c2ccc4nc(CBr)c(CBr)nc4c2)C(C)C)cc1)CC3
• InChI: InChI=1S/C69H81Br2FN12O16/c1-5-69(94)45-30-55-60-43(34-84(55)65(90)44(45)36-99-66(69)91)58-48(15-13-42-38(4)46(72)31-51(79-60)57(42)58)80-63(88)54-16-20-83(54)68(93)100-35-39-8-11-41(12-9-39)76-62(87)49(7-6-18-75-67(73)92)81-64(89)59(37(2)3)82-56(85)17-21-95-23-25-97-27-28-98-26-24-96-22-19-74-61(86)40-10-14-47-50(29-40)78-53(33-71)52(32-70)77-47/h8-12,14,29-31,37,48-49,54,59,94H,5-7,13,15-28,32-36H2,1-4H3,(H,74,86)(H,76,87)(H,80,88)(H,81,89)(H,82,85)(H3,73,75,92)/t48-,49?,54-,59+,69-/m1/s1
• InChIKey: HIDPLCVQKRKFHU-DVKVPCLGSA-N
• XLogP: 5.67
• TPSA: 374.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 33
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1513.28
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[(2S)-2-[3-[2-[2-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (2R)-2-[[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl]azetidine-1-carboxylate?

The IUPAC name of [4-[[2-[[(2S)-2-[3-[2-[2-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (2R)-2-[[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl]azetidine-1-carboxylate (CID 170213754) is [4-[[2-[[(2S)-2-[3-[2-[2-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (2R)-2-[[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl]azetidine-1-carboxylate.

What is the SMILES notation for [4-[[2-[[(2S)-2-[3-[2-[2-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (2R)-2-[[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl]azetidine-1-carboxylate?

The canonical SMILES for [4-[[2-[[(2S)-2-[3-[2-[2-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (2R)-2-[[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl]azetidine-1-carboxylate is CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@H](NC(=O)[C@H]1CCN1C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)c2ccc4nc(CBr)c(CBr)nc4c2)C(C)C)cc1)CC3.

What is the InChIKey of [4-[[2-[[(2S)-2-[3-[2-[2-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (2R)-2-[[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl]azetidine-1-carboxylate?

The InChIKey is HIDPLCVQKRKFHU-DVKVPCLGSA-N. The full InChI is InChI=1S/C69H81Br2FN12O16/c1-5-69(94)45-30-55-60-43(34-84(55)65(90)44(45)36-99-66(69)91)58-48(15-13-42-38(4)46(72)31-51(79-60)57(42)58)80-63(88)54-16-20-83(54)68(93)100-35-39-8-11-41(12-9-39)76-62(87)49(7-6-18-75-67(73)92)81-64(89)59(37(2)3)82-56(85)17-21-95-23-25-97-27-28-98-26-24-96-22-19-74-61(86)40-10-14-47-50(29-40)78-53(33-71)52(32-70)77-47/h8-12,14,29-31,37,48-49,54,59,94H,5-7,13,15-28,32-36H2,1-4H3,(H,74,86)(H,76,87)(H,80,88)(H,81,89)(H,82,85)(H3,73,75,92)/t48-,49?,54-,59+,69-/m1/s1.

What are the key properties of [4-[[2-[[(2S)-2-[3-[2-[2-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (2R)-2-[[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl]azetidine-1-carboxylate?

[4-[[2-[[(2S)-2-[3-[2-[2-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (2R)-2-[[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl]azetidine-1-carboxylate has a molecular weight of 1513.28 g/mol, XLogP of 5.67, 33 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[(2S)-2-[3-[2-[2-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (2R)-2-[[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 170213754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).