(2S,3S)-N-[2-[[(10R,23S)-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-23-yl]amino]-2-oxoethoxy]-3-fluoropyrrolidine-2-carboxamide

C31H31F2N5O6 — CID 171558935

About (2S,3S)-N-[2-[[(10R,23S)-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-23-yl]amino]-2-oxoethoxy]-3-fluoropyrrolidine-2-carboxamide

(2S,3S)-N-[2-[[(10R,23S)-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-23-yl]amino]-2-oxoethoxy]-3-fluoropyrrolidine-2-carboxamide (PubChem CID 171558935) has the molecular formula C31H31F2N5O6 and a molecular weight of 607.61 g/mol. Its IUPAC name is (2S,3S)-N-[2-[[(10R,23S)-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-23-yl]amino]-2-oxoethoxy]-3-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[2-[[(10R,23S)-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-23-yl]amino]-2-oxoethoxy]-3-fluoropyrrolidine-2-carboxamide
• PubChem CID: 171558935
• Molecular Formula: C31H31F2N5O6
• Molecular Weight: 607.61 g/mol
• Exact Mass: 607.22
• IUPAC Name: (2S,3S)-N-[2-[[(10R,23S)-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-23-yl]amino]-2-oxoethoxy]-3-fluoropyrrolidine-2-carboxamide
• SMILES: CC[C@H]1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CONC(=O)[C@@H]1NCC[C@@H]1F)CC3
• InChI: InChI=1S/C31H31F2N5O6/c1-3-14-16-8-23-27-17(10-38(23)30(41)18(16)11-43-31(14)42)26-21(5-4-15-13(2)20(33)9-22(36-27)25(15)26)35-24(39)12-44-37-29(40)28-19(32)6-7-34-28/h8-9,14,19,21,28,34H,3-7,10-12H2,1-2H3,(H,35,39)(H,37,40)/t14-,19+,21+,28-/m1/s1
• InChIKey: JHFABMCRIZGNAH-BOUOUMQOSA-N
• XLogP: 2.27
• TPSA: 140.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.61
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[2-[[(10R,23S)-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-23-yl]amino]-2-oxoethoxy]-3-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,3S)-N-[2-[[(10R,23S)-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-23-yl]amino]-2-oxoethoxy]-3-fluoropyrrolidine-2-carboxamide (CID 171558935) is (2S,3S)-N-[2-[[(10R,23S)-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-23-yl]amino]-2-oxoethoxy]-3-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3S)-N-[2-[[(10R,23S)-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-23-yl]amino]-2-oxoethoxy]-3-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3S)-N-[2-[[(10R,23S)-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-23-yl]amino]-2-oxoethoxy]-3-fluoropyrrolidine-2-carboxamide is CC[C@H]1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CONC(=O)[C@@H]1NCC[C@@H]1F)CC3.

What is the InChIKey of (2S,3S)-N-[2-[[(10R,23S)-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-23-yl]amino]-2-oxoethoxy]-3-fluoropyrrolidine-2-carboxamide?

The InChIKey is JHFABMCRIZGNAH-BOUOUMQOSA-N. The full InChI is InChI=1S/C31H31F2N5O6/c1-3-14-16-8-23-27-17(10-38(23)30(41)18(16)11-43-31(14)42)26-21(5-4-15-13(2)20(33)9-22(36-27)25(15)26)35-24(39)12-44-37-29(40)28-19(32)6-7-34-28/h8-9,14,19,21,28,34H,3-7,10-12H2,1-2H3,(H,35,39)(H,37,40)/t14-,19+,21+,28-/m1/s1.

What are the key properties of (2S,3S)-N-[2-[[(10R,23S)-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-23-yl]amino]-2-oxoethoxy]-3-fluoropyrrolidine-2-carboxamide?

(2S,3S)-N-[2-[[(10R,23S)-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-23-yl]amino]-2-oxoethoxy]-3-fluoropyrrolidine-2-carboxamide has a molecular weight of 607.61 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[2-[[(10R,23S)-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-23-yl]amino]-2-oxoethoxy]-3-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 171558935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).