(2S)-N-[2-[[4-[[(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]-4-oxobutyl]amino]-2-oxoethyl]-2-[[2-[[2-[3-[2-[2-[3-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-4-phenylbutanamide

C63H79FN10O15 — CID 139417785

About (2S)-N-[2-[[4-[[(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]-4-oxobutyl]amino]-2-oxoethyl]-2-[[2-[[2-[3-[2-[2-[3-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-4-phenylbutanamide

(2S)-N-[2-[[4-[[(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]-4-oxobutyl]amino]-2-oxoethyl]-2-[[2-[[2-[3-[2-[2-[3-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-4-phenylbutanamide (PubChem CID 139417785) has the molecular formula C63H79FN10O15 and a molecular weight of 1235.38 g/mol. Its IUPAC name is (2S)-N-[2-[[4-[[(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]-4-oxobutyl]amino]-2-oxoethyl]-2-[[2-[[2-[3-[2-[2-[3-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-4-phenylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[[4-[[(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]-4-oxobutyl]amino]-2-oxoethyl]-2-[[2-[[2-[3-[2-[2-[3-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-4-phenylbutanamide
• PubChem CID: 139417785
• Molecular Formula: C63H79FN10O15
• Molecular Weight: 1235.38 g/mol
• Exact Mass: 1234.57
• IUPAC Name: (2S)-N-[2-[[4-[[(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]-4-oxobutyl]amino]-2-oxoethyl]-2-[[2-[[2-[3-[2-[2-[3-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-4-phenylbutanamide
• SMILES: CCC(C)(C)C1CC(=O)N(CCC(=O)NCCOCCOCCC(=O)NCC(=O)NCC(=O)N[C@@H](CCc2ccccc2)C(=O)NCC(=O)NCCCC(=O)N[C@H]2CCc3c(C)c(F)cc4nc5c(c2c34)Cn2c-5cc3c(c2=O)COC(=O)[C@]3(O)CC)C1=O
• InChI: InChI=1S/C63H79FN10O15/c1-6-62(4,5)42-29-54(81)73(60(42)84)23-19-48(75)66-22-25-88-27-26-87-24-20-49(76)67-31-52(79)68-33-53(80)71-45(17-15-37-12-9-8-10-13-37)58(82)69-32-51(78)65-21-11-14-50(77)70-44-18-16-38-36(3)43(64)30-46-55(38)56(44)39-34-74-47(57(39)72-46)28-41-40(59(74)83)35-89-61(85)63(41,86)7-2/h8-10,12-13,28,30,42,44-45,86H,6-7,11,14-27,29,31-35H2,1-5H3,(H,65,78)(H,66,75)(H,67,76)(H,68,79)(H,69,82)(H,70,77)(H,71,80)/t42?,44-,45-,63-/m0/s1
• InChIKey: MDOHVVZJYOXVDP-LHHKJEGMSA-N
• XLogP: 1.73
• TPSA: 340.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 31
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.38
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[4-[[(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]-4-oxobutyl]amino]-2-oxoethyl]-2-[[2-[[2-[3-[2-[2-[3-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-4-phenylbutanamide?

The IUPAC name of (2S)-N-[2-[[4-[[(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]-4-oxobutyl]amino]-2-oxoethyl]-2-[[2-[[2-[3-[2-[2-[3-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-4-phenylbutanamide (CID 139417785) is (2S)-N-[2-[[4-[[(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]-4-oxobutyl]amino]-2-oxoethyl]-2-[[2-[[2-[3-[2-[2-[3-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-4-phenylbutanamide.

What is the SMILES notation for (2S)-N-[2-[[4-[[(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]-4-oxobutyl]amino]-2-oxoethyl]-2-[[2-[[2-[3-[2-[2-[3-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-4-phenylbutanamide?

The canonical SMILES for (2S)-N-[2-[[4-[[(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]-4-oxobutyl]amino]-2-oxoethyl]-2-[[2-[[2-[3-[2-[2-[3-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-4-phenylbutanamide is CCC(C)(C)C1CC(=O)N(CCC(=O)NCCOCCOCCC(=O)NCC(=O)NCC(=O)N[C@@H](CCc2ccccc2)C(=O)NCC(=O)NCCCC(=O)N[C@H]2CCc3c(C)c(F)cc4nc5c(c2c34)Cn2c-5cc3c(c2=O)COC(=O)[C@]3(O)CC)C1=O.

What is the InChIKey of (2S)-N-[2-[[4-[[(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]-4-oxobutyl]amino]-2-oxoethyl]-2-[[2-[[2-[3-[2-[2-[3-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-4-phenylbutanamide?

The InChIKey is MDOHVVZJYOXVDP-LHHKJEGMSA-N. The full InChI is InChI=1S/C63H79FN10O15/c1-6-62(4,5)42-29-54(81)73(60(42)84)23-19-48(75)66-22-25-88-27-26-87-24-20-49(76)67-31-52(79)68-33-53(80)71-45(17-15-37-12-9-8-10-13-37)58(82)69-32-51(78)65-21-11-14-50(77)70-44-18-16-38-36(3)43(64)30-46-55(38)56(44)39-34-74-47(57(39)72-46)28-41-40(59(74)83)35-89-61(85)63(41,86)7-2/h8-10,12-13,28,30,42,44-45,86H,6-7,11,14-27,29,31-35H2,1-5H3,(H,65,78)(H,66,75)(H,67,76)(H,68,79)(H,69,82)(H,70,77)(H,71,80)/t42?,44-,45-,63-/m0/s1.

What are the key properties of (2S)-N-[2-[[4-[[(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]-4-oxobutyl]amino]-2-oxoethyl]-2-[[2-[[2-[3-[2-[2-[3-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-4-phenylbutanamide?

(2S)-N-[2-[[4-[[(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]-4-oxobutyl]amino]-2-oxoethyl]-2-[[2-[[2-[3-[2-[2-[3-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-4-phenylbutanamide has a molecular weight of 1235.38 g/mol, XLogP of 1.73, 31 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[[4-[[(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]-4-oxobutyl]amino]-2-oxoethyl]-2-[[2-[[2-[3-[2-[2-[3-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-4-phenylbutanamide is sourced from PubChem (CID 139417785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).