(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]-3-phenyl-2-[[2-[[2-(2-propoxyethylamino)acetyl]amino]acetyl]amino]propanamide

C47H55FN8O11 — CID 174356858

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]-3-phenyl-2-[[2-[[2-(2-propoxyethylamino)acetyl]amino]acetyl]amino]propanamide

(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]-3-phenyl-2-[[2-[[2-(2-propoxyethylamino)acetyl]amino]acetyl]amino]propanamide (PubChem CID 174356858) has the molecular formula C47H55FN8O11 and a molecular weight of 927.00 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]-3-phenyl-2-[[2-[[2-(2-propoxyethylamino)acetyl]amino]acetyl]amino]propanamide.

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]-3-phenyl-2-[[2-[[2-(2-propoxyethylamino)acetyl]amino]acetyl]amino]propanamide
• PubChem CID: 174356858
• Molecular Formula: C47H55FN8O11
• Molecular Weight: 927.00 g/mol
• Exact Mass: 926.40
• 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]-3-phenyl-2-[[2-[[2-(2-propoxyethylamino)acetyl]amino]acetyl]amino]propanamide
• SMILES: CCCOCCNCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCOCC(=O)N[C@H]1CCc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC
• InChI: InChI=1S/C47H55FN8O11/c1-4-14-65-15-13-49-19-37(57)50-21-39(59)54-35(16-27-9-7-6-8-10-27)44(61)51-20-38(58)52-25-66-24-40(60)53-33-12-11-28-26(3)32(48)18-34-41(28)42(33)29-22-56-36(43(29)55-34)17-31-30(45(56)62)23-67-46(63)47(31,64)5-2/h6-10,17-18,33,35,49,64H,4-5,11-16,19-25H2,1-3H3,(H,50,57)(H,51,61)(H,52,58)(H,53,60)(H,54,59)/t33-,35-,47-/m0/s1
• InChIKey: YDVGDUWLIRVTFV-VCQSYUDLSA-N
• XLogP: 0.70
• TPSA: 257.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.00
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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]-3-phenyl-2-[[2-[[2-(2-propoxyethylamino)acetyl]amino]acetyl]amino]propanamide?

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]-3-phenyl-2-[[2-[[2-(2-propoxyethylamino)acetyl]amino]acetyl]amino]propanamide (CID 174356858) 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]-3-phenyl-2-[[2-[[2-(2-propoxyethylamino)acetyl]amino]acetyl]amino]propanamide.

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]-3-phenyl-2-[[2-[[2-(2-propoxyethylamino)acetyl]amino]acetyl]amino]propanamide?

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]-3-phenyl-2-[[2-[[2-(2-propoxyethylamino)acetyl]amino]acetyl]amino]propanamide is CCCOCCNCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCOCC(=O)N[C@H]1CCc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC.

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]-3-phenyl-2-[[2-[[2-(2-propoxyethylamino)acetyl]amino]acetyl]amino]propanamide?

The InChIKey is YDVGDUWLIRVTFV-VCQSYUDLSA-N. The full InChI is InChI=1S/C47H55FN8O11/c1-4-14-65-15-13-49-19-37(57)50-21-39(59)54-35(16-27-9-7-6-8-10-27)44(61)51-20-38(58)52-25-66-24-40(60)53-33-12-11-28-26(3)32(48)18-34-41(28)42(33)29-22-56-36(43(29)55-34)17-31-30(45(56)62)23-67-46(63)47(31,64)5-2/h6-10,17-18,33,35,49,64H,4-5,11-16,19-25H2,1-3H3,(H,50,57)(H,51,61)(H,52,58)(H,53,60)(H,54,59)/t33-,35-,47-/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]-3-phenyl-2-[[2-[[2-(2-propoxyethylamino)acetyl]amino]acetyl]amino]propanamide?

(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]-3-phenyl-2-[[2-[[2-(2-propoxyethylamino)acetyl]amino]acetyl]amino]propanamide has a molecular weight of 927.00 g/mol, XLogP of 0.70, 21 rotatable bonds, 7 hydrogen bond donors, and 14 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]-3-phenyl-2-[[2-[[2-(2-propoxyethylamino)acetyl]amino]acetyl]amino]propanamide is sourced from PubChem (CID 174356858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).