1-[2-[[(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl]oxycarbonyloxy]ethylcarbamoyloxy]-4-methylpiperidine-4-carboxylic acid

C35H38FN5O10 — CID 178156232

About 1-[2-[[(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl]oxycarbonyloxy]ethylcarbamoyloxy]-4-methylpiperidine-4-carboxylic acid

1-[2-[[(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl]oxycarbonyloxy]ethylcarbamoyloxy]-4-methylpiperidine-4-carboxylic acid (PubChem CID 178156232) has the molecular formula C35H38FN5O10 and a molecular weight of 707.71 g/mol. Its IUPAC name is 1-[2-[[(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl]oxycarbonyloxy]ethylcarbamoyloxy]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl]oxycarbonyloxy]ethylcarbamoyloxy]-4-methylpiperidine-4-carboxylic acid
• PubChem CID: 178156232
• Molecular Formula: C35H38FN5O10
• Molecular Weight: 707.71 g/mol
• Exact Mass: 707.26
• IUPAC Name: 1-[2-[[(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl]oxycarbonyloxy]ethylcarbamoyloxy]-4-methylpiperidine-4-carboxylic acid
• SMILES: CC[C@@]1(OC(=O)OCCNC(=O)ON2CCC(C)(C(=O)O)CC2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3
• InChI: InChI=1S/C35H38FN5O10/c1-4-35(50-33(47)48-12-9-38-32(46)51-40-10-7-34(3,8-11-40)30(43)44)21-13-25-28-19(15-41(25)29(42)20(21)16-49-31(35)45)26-23(37)6-5-18-17(2)22(36)14-24(39-28)27(18)26/h13-14,23H,4-12,15-16,37H2,1-3H3,(H,38,46)(H,43,44)/t23-,35-/m0/s1
• InChIKey: VEXSNASNMDWXRP-NMRUTFGKSA-N
• XLogP: 3.46
• TPSA: 201.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.71
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl]oxycarbonyloxy]ethylcarbamoyloxy]-4-methylpiperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[[(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl]oxycarbonyloxy]ethylcarbamoyloxy]-4-methylpiperidine-4-carboxylic acid (CID 178156232) is 1-[2-[[(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl]oxycarbonyloxy]ethylcarbamoyloxy]-4-methylpiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[[(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl]oxycarbonyloxy]ethylcarbamoyloxy]-4-methylpiperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[[(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl]oxycarbonyloxy]ethylcarbamoyloxy]-4-methylpiperidine-4-carboxylic acid is CC[C@@]1(OC(=O)OCCNC(=O)ON2CCC(C)(C(=O)O)CC2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3.

What is the InChIKey of 1-[2-[[(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl]oxycarbonyloxy]ethylcarbamoyloxy]-4-methylpiperidine-4-carboxylic acid?

The InChIKey is VEXSNASNMDWXRP-NMRUTFGKSA-N. The full InChI is InChI=1S/C35H38FN5O10/c1-4-35(50-33(47)48-12-9-38-32(46)51-40-10-7-34(3,8-11-40)30(43)44)21-13-25-28-19(15-41(25)29(42)20(21)16-49-31(35)45)26-23(37)6-5-18-17(2)22(36)14-24(39-28)27(18)26/h13-14,23H,4-12,15-16,37H2,1-3H3,(H,38,46)(H,43,44)/t23-,35-/m0/s1.

What are the key properties of 1-[2-[[(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl]oxycarbonyloxy]ethylcarbamoyloxy]-4-methylpiperidine-4-carboxylic acid?

1-[2-[[(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl]oxycarbonyloxy]ethylcarbamoyloxy]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 707.71 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl]oxycarbonyloxy]ethylcarbamoyloxy]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 178156232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).