(2S)-N-[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]-2-[[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanamide

C67H84FN13O21S — CID 171407968

About (2S)-N-[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]-2-[[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanamide

(2S)-N-[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]-2-[[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanamide (PubChem CID 171407968) has the molecular formula C67H84FN13O21S and a molecular weight of 1458.54 g/mol. Its IUPAC name is (2S)-N-[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]-2-[[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[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]-2-[[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 171407968
• Molecular Formula: C67H84FN13O21S
• Molecular Weight: 1458.54 g/mol
• Exact Mass: 1457.56
• IUPAC Name: (2S)-N-[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]-2-[[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanamide
• 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)COCCOCCOCCOCCOCCOCCOCCOCCn1cc(-c2cnc(S(C)(=O)=O)nc2)nn1)CC3
• InChI: InChI=1S/C67H84FN13O21S/c1-4-67(90)48-29-54-62-46(36-81(54)64(88)47(48)38-102-65(67)89)61-50(11-10-45-42(2)49(68)30-51(77-62)60(45)61)75-59(86)40-101-41-74-56(83)34-71-63(87)52(28-43-8-6-5-7-9-43)76-57(84)35-69-55(82)33-70-58(85)39-100-27-26-99-25-24-98-23-22-97-21-20-96-19-18-95-17-16-94-15-14-93-13-12-80-37-53(78-79-80)44-31-72-66(73-32-44)103(3,91)92/h5-9,29-32,37,50,52,90H,4,10-28,33-36,38-41H2,1-3H3,(H,69,82)(H,70,85)(H,71,87)(H,74,83)(H,75,86)(H,76,84)/t50-,52-,67-/m0/s1
• InChIKey: TWMKMUKWCCCCFF-NSRCBMSGSA-N
• XLogP: -0.92
• TPSA: 429.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 44
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1458.54
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

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)-N-[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]-2-[[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-[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]-2-[[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanamide (CID 171407968) is (2S)-N-[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]-2-[[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-[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]-2-[[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-[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]-2-[[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanamide 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)COCCOCCOCCOCCOCCOCCOCCOCCn1cc(-c2cnc(S(C)(=O)=O)nc2)nn1)CC3.

What is the InChIKey of (2S)-N-[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]-2-[[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanamide?

The InChIKey is TWMKMUKWCCCCFF-NSRCBMSGSA-N. The full InChI is InChI=1S/C67H84FN13O21S/c1-4-67(90)48-29-54-62-46(36-81(54)64(88)47(48)38-102-65(67)89)61-50(11-10-45-42(2)49(68)30-51(77-62)60(45)61)75-59(86)40-101-41-74-56(83)34-71-63(87)52(28-43-8-6-5-7-9-43)76-57(84)35-69-55(82)33-70-58(85)39-100-27-26-99-25-24-98-23-22-97-21-20-96-19-18-95-17-16-94-15-14-93-13-12-80-37-53(78-79-80)44-31-72-66(73-32-44)103(3,91)92/h5-9,29-32,37,50,52,90H,4,10-28,33-36,38-41H2,1-3H3,(H,69,82)(H,70,85)(H,71,87)(H,74,83)(H,75,86)(H,76,84)/t50-,52-,67-/m0/s1.

What are the key properties of (2S)-N-[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]-2-[[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanamide?

(2S)-N-[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]-2-[[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 1458.54 g/mol, XLogP of -0.92, 44 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[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]-2-[[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 171407968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).