methyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[2-[(10S)-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]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamate

C56H68FN9O18 — CID 177251129

About methyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[2-[(10S)-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]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamate

methyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[2-[(10S)-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]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamate (PubChem CID 177251129) has the molecular formula C56H68FN9O18 and a molecular weight of 1174.20 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[2-[(10S)-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]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[2-[(10S)-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]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamate
• PubChem CID: 177251129
• Molecular Formula: C56H68FN9O18
• Molecular Weight: 1174.20 g/mol
• Exact Mass: 1173.47
• IUPAC Name: methyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[2-[(10S)-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]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(CCOCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)OC)CC3
• InChI: InChI=1S/C56H68FN9O18/c1-4-56(80)33-17-38-47-31(23-66(38)53(77)32(33)25-83-54(56)78)45-29(10-11-30-27(2)34(57)18-36(64-47)46(30)45)14-15-82-26-62-43(70)21-61-52(76)37(16-28-8-6-5-7-9-28)63-44(71)22-59-42(69)20-60-51(75)35(65-55(79)81-3)12-13-41(68)58-19-39-48(72)50(74)49(73)40(24-67)84-39/h5-9,17-18,29,35,37,39-40,48-50,67,72-74,80H,4,10-16,19-26H2,1-3H3,(H,58,68)(H,59,69)(H,60,75)(H,61,76)(H,62,70)(H,63,71)(H,65,79)/t29?,35-,37-,39-,40+,48-,49+,50+,56-/m0/s1
• InChIKey: MZYMSYAYTRXLPY-PBUXNSPHSA-N
• XLogP: -2.42
• TPSA: 393.73 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1174.20
LogP ≤ 5	-2.42
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

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 methyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[2-[(10S)-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]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[2-[(10S)-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]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamate (CID 177251129) is methyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[2-[(10S)-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]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[2-[(10S)-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]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[2-[(10S)-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]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(CCOCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)OC)CC3.

What is the InChIKey of methyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[2-[(10S)-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]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamate?

The InChIKey is MZYMSYAYTRXLPY-PBUXNSPHSA-N. The full InChI is InChI=1S/C56H68FN9O18/c1-4-56(80)33-17-38-47-31(23-66(38)53(77)32(33)25-83-54(56)78)45-29(10-11-30-27(2)34(57)18-36(64-47)46(30)45)14-15-82-26-62-43(70)21-61-52(76)37(16-28-8-6-5-7-9-28)63-44(71)22-59-42(69)20-60-51(75)35(65-55(79)81-3)12-13-41(68)58-19-39-48(72)50(74)49(73)40(24-67)84-39/h5-9,17-18,29,35,37,39-40,48-50,67,72-74,80H,4,10-16,19-26H2,1-3H3,(H,58,68)(H,59,69)(H,60,75)(H,61,76)(H,62,70)(H,63,71)(H,65,79)/t29?,35-,37-,39-,40+,48-,49+,50+,56-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[2-[(10S)-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]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamate?

methyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[2-[(10S)-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]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamate has a molecular weight of 1174.20 g/mol, XLogP of -2.42, 24 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[2-[(10S)-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]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamate is sourced from PubChem (CID 177251129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).