(2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[[2-[4-[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-oxoethyl]anilino]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide

C50H51FN8O11 — CID 176753759

About (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[[2-[4-[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-oxoethyl]anilino]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide

(2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[[2-[4-[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-oxoethyl]anilino]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide (PubChem CID 176753759) has the molecular formula C50H51FN8O11 and a molecular weight of 959.00 g/mol. Its IUPAC name is (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[[2-[4-[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-oxoethyl]anilino]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[[2-[4-[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-oxoethyl]anilino]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide
• PubChem CID: 176753759
• Molecular Formula: C50H51FN8O11
• Molecular Weight: 959.00 g/mol
• Exact Mass: 958.37
• IUPAC Name: (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[[2-[4-[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-oxoethyl]anilino]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)Cc1ccc(NC(=O)COCNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(C)=O)cc1)CC3
• InChI: InChI=1S/C50H51FN8O11/c1-4-50(68)34-18-39-46-32(22-59(39)48(66)33(34)23-70-49(50)67)45-36(15-14-31-26(2)35(51)19-37(58-46)44(31)45)56-40(61)17-29-10-12-30(13-11-29)55-43(64)24-69-25-54-41(62)20-53-47(65)38(16-28-8-6-5-7-9-28)57-42(63)21-52-27(3)60/h5-13,18-19,36,38,68H,4,14-17,20-25H2,1-3H3,(H,52,60)(H,53,65)(H,54,62)(H,55,64)(H,56,61)(H,57,63)/t36-,38-,50-/m0/s1
• InChIKey: INOPRTQXLKPWBF-XECCODPGSA-N
• XLogP: 1.88
• TPSA: 265.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.00
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-[(2-acetamidoacetyl)amino]-N-[2-[[2-[4-[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-oxoethyl]anilino]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[[2-[4-[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-oxoethyl]anilino]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide (CID 176753759) is (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[[2-[4-[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-oxoethyl]anilino]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[[2-[4-[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-oxoethyl]anilino]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[[2-[4-[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-oxoethyl]anilino]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)Cc1ccc(NC(=O)COCNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(C)=O)cc1)CC3.

What is the InChIKey of (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[[2-[4-[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-oxoethyl]anilino]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide?

The InChIKey is INOPRTQXLKPWBF-XECCODPGSA-N. The full InChI is InChI=1S/C50H51FN8O11/c1-4-50(68)34-18-39-46-32(22-59(39)48(66)33(34)23-70-49(50)67)45-36(15-14-31-26(2)35(51)19-37(58-46)44(31)45)56-40(61)17-29-10-12-30(13-11-29)55-43(64)24-69-25-54-41(62)20-53-47(65)38(16-28-8-6-5-7-9-28)57-42(63)21-52-27(3)60/h5-13,18-19,36,38,68H,4,14-17,20-25H2,1-3H3,(H,52,60)(H,53,65)(H,54,62)(H,55,64)(H,56,61)(H,57,63)/t36-,38-,50-/m0/s1.

What are the key properties of (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[[2-[4-[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-oxoethyl]anilino]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide?

(2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[[2-[4-[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-oxoethyl]anilino]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 959.00 g/mol, XLogP of 1.88, 17 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[[2-[4-[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-oxoethyl]anilino]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 176753759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).