1-N-[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]-methylamino]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]butane-1,2,4-tricarboxamide

C55H68FN9O16 — CID 177278468

About 1-N-[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]-methylamino]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]butane-1,2,4-tricarboxamide

1-N-[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]-methylamino]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]butane-1,2,4-tricarboxamide (PubChem CID 177278468) has the molecular formula C55H68FN9O16 and a molecular weight of 1130.19 g/mol. Its IUPAC name is 1-N-[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]-methylamino]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]butane-1,2,4-tricarboxamide.

Molecular Properties

• Compound Name: 1-N-[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]-methylamino]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]butane-1,2,4-tricarboxamide
• PubChem CID: 177278468
• Molecular Formula: C55H68FN9O16
• Molecular Weight: 1130.19 g/mol
• Exact Mass: 1129.48
• IUPAC Name: 1-N-[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]-methylamino]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]butane-1,2,4-tricarboxamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N(C)CCOCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CC(CCC(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(N)=O)CC3
• InChI: InChI=1S/C55H68FN9O16/c1-4-55(78)33-18-38-47-31(23-65(38)53(76)32(33)25-80-54(55)77)46-37(12-11-30-27(2)34(56)19-35(63-47)45(30)46)64(3)14-15-79-26-61-43(69)21-60-52(75)36(16-28-8-6-5-7-9-28)62-44(70)22-59-42(68)17-29(51(57)74)10-13-41(67)58-20-39-48(71)50(73)49(72)40(24-66)81-39/h5-9,18-19,29,36-37,39-40,48-50,66,71-73,78H,4,10-17,20-26H2,1-3H3,(H2,57,74)(H,58,67)(H,59,68)(H,60,75)(H,61,69)(H,62,70)/t29?,36-,37-,39-,40+,48-,49+,50+,55-/m0/s1
• InChIKey: VTERFYAUNPLERW-HNXNKGPQSA-N
• XLogP: -2.27
• TPSA: 372.63 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1130.19
LogP ≤ 5	-2.27
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

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 1-N-[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]-methylamino]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]butane-1,2,4-tricarboxamide?

The IUPAC name of 1-N-[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]-methylamino]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]butane-1,2,4-tricarboxamide (CID 177278468) is 1-N-[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]-methylamino]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]butane-1,2,4-tricarboxamide.

What is the SMILES notation for 1-N-[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]-methylamino]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]butane-1,2,4-tricarboxamide?

The canonical SMILES for 1-N-[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]-methylamino]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]butane-1,2,4-tricarboxamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N(C)CCOCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CC(CCC(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(N)=O)CC3.

What is the InChIKey of 1-N-[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]-methylamino]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]butane-1,2,4-tricarboxamide?

The InChIKey is VTERFYAUNPLERW-HNXNKGPQSA-N. The full InChI is InChI=1S/C55H68FN9O16/c1-4-55(78)33-18-38-47-31(23-65(38)53(76)32(33)25-80-54(55)77)46-37(12-11-30-27(2)34(56)19-35(63-47)45(30)46)64(3)14-15-79-26-61-43(69)21-60-52(75)36(16-28-8-6-5-7-9-28)62-44(70)22-59-42(68)17-29(51(57)74)10-13-41(67)58-20-39-48(71)50(73)49(72)40(24-66)81-39/h5-9,18-19,29,36-37,39-40,48-50,66,71-73,78H,4,10-17,20-26H2,1-3H3,(H2,57,74)(H,58,67)(H,59,68)(H,60,75)(H,61,69)(H,62,70)/t29?,36-,37-,39-,40+,48-,49+,50+,55-/m0/s1.

What are the key properties of 1-N-[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]-methylamino]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]butane-1,2,4-tricarboxamide?

1-N-[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]-methylamino]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]butane-1,2,4-tricarboxamide has a molecular weight of 1130.19 g/mol, XLogP of -2.27, 24 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[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]-methylamino]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]butane-1,2,4-tricarboxamide is sourced from PubChem (CID 177278468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).