(2S)-2-amino-N-[2-[[2-[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]hexanamide

C64H85FN12O19 — CID 176640120

About (2S)-2-amino-N-[2-[[2-[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]hexanamide

(2S)-2-amino-N-[2-[[2-[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]hexanamide (PubChem CID 176640120) has the molecular formula C64H85FN12O19 and a molecular weight of 1345.45 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[[2-[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[2-[[2-[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]hexanamide
• PubChem CID: 176640120
• Molecular Formula: C64H85FN12O19
• Molecular Weight: 1345.45 g/mol
• Exact Mass: 1344.60
• IUPAC Name: (2S)-2-amino-N-[2-[[2-[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]hexanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)COCC(=O)NCCNC(=O)[C@@H](N)CCCCNC(=O)CCOCCOCCOCCOC)CC3
• InChI: InChI=1S/C64H85FN12O19/c1-4-64(89)43-27-49-59-41(32-77(49)62(87)42(43)33-96-63(64)88)58-46(14-13-40-38(2)44(65)28-47(76-59)57(40)58)74-56(84)36-95-37-73-52(80)30-72-61(86)48(26-39-10-6-5-7-11-39)75-53(81)31-70-51(79)29-71-55(83)35-94-34-54(82)68-17-18-69-60(85)45(66)12-8-9-16-67-50(78)15-19-91-22-23-93-25-24-92-21-20-90-3/h5-7,10-11,27-28,45-46,48,89H,4,8-9,12-26,29-37,66H2,1-3H3,(H,67,78)(H,68,82)(H,69,85)(H,70,79)(H,71,83)(H,72,86)(H,73,80)(H,74,84)(H,75,81)/t45-,46-,48-,64-/m0/s1
• InChIKey: LWOVZNPTYLWFRN-KEAFXPASSA-N
• XLogP: -2.25
• TPSA: 424.72 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 41
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1345.45
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[[2-[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]hexanamide?

The IUPAC name of (2S)-2-amino-N-[2-[[2-[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]hexanamide (CID 176640120) is (2S)-2-amino-N-[2-[[2-[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]hexanamide.

What is the SMILES notation for (2S)-2-amino-N-[2-[[2-[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]hexanamide?

The canonical SMILES for (2S)-2-amino-N-[2-[[2-[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]hexanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)COCC(=O)NCCNC(=O)[C@@H](N)CCCCNC(=O)CCOCCOCCOCCOC)CC3.

What is the InChIKey of (2S)-2-amino-N-[2-[[2-[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]hexanamide?

The InChIKey is LWOVZNPTYLWFRN-KEAFXPASSA-N. The full InChI is InChI=1S/C64H85FN12O19/c1-4-64(89)43-27-49-59-41(32-77(49)62(87)42(43)33-96-63(64)88)58-46(14-13-40-38(2)44(65)28-47(76-59)57(40)58)74-56(84)36-95-37-73-52(80)30-72-61(86)48(26-39-10-6-5-7-11-39)75-53(81)31-70-51(79)29-71-55(83)35-94-34-54(82)68-17-18-69-60(85)45(66)12-8-9-16-67-50(78)15-19-91-22-23-93-25-24-92-21-20-90-3/h5-7,10-11,27-28,45-46,48,89H,4,8-9,12-26,29-37,66H2,1-3H3,(H,67,78)(H,68,82)(H,69,85)(H,70,79)(H,71,83)(H,72,86)(H,73,80)(H,74,84)(H,75,81)/t45-,46-,48-,64-/m0/s1.

What are the key properties of (2S)-2-amino-N-[2-[[2-[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]hexanamide?

(2S)-2-amino-N-[2-[[2-[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]hexanamide has a molecular weight of 1345.45 g/mol, XLogP of -2.25, 41 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[2-[[2-[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]hexanamide is sourced from PubChem (CID 176640120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).