tert-butyl N-[(3S)-1-[18-fluoro-22-(2-morpholin-4-ylethylcarbamoyl)-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate;methane

C39H42FN5O7 — CID 157405830

About tert-butyl N-[(3S)-1-[18-fluoro-22-(2-morpholin-4-ylethylcarbamoyl)-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate;methane

tert-butyl N-[(3S)-1-[18-fluoro-22-(2-morpholin-4-ylethylcarbamoyl)-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate;methane (PubChem CID 157405830) has the molecular formula C39H42FN5O7 and a molecular weight of 711.79 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[18-fluoro-22-(2-morpholin-4-ylethylcarbamoyl)-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate;methane.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[18-fluoro-22-(2-morpholin-4-ylethylcarbamoyl)-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate;methane
• PubChem CID: 157405830
• Molecular Formula: C39H42FN5O7
• Molecular Weight: 711.79 g/mol
• Exact Mass: 711.31
• IUPAC Name: tert-butyl N-[(3S)-1-[18-fluoro-22-(2-morpholin-4-ylethylcarbamoyl)-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate;methane
• SMILES: C.CC(C)(C)OC(=O)N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)NCCN4CCOCC4)cn4c5cc6c(cc5oc2c34)c(=O)c2ccccc26)C1
• InChI: InChI=1S/C38H38FN5O7.CH4/c1-38(2,3)51-37(48)41-21-8-10-43(19-21)32-28(39)16-26-31-35(32)50-30-18-25-24(22-6-4-5-7-23(22)33(25)45)17-29(30)44(31)20-27(34(26)46)36(47)40-9-11-42-12-14-49-15-13-42;/h4-7,16-18,20-21H,8-15,19H2,1-3H3,(H,40,47)(H,41,48);1H4/t21-;/m0./s1
• InChIKey: BNRYXGQGMBJTNY-BOXHHOBZSA-N
• XLogP: 5.24
• TPSA: 134.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.79
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[18-fluoro-22-(2-morpholin-4-ylethylcarbamoyl)-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate;methane?

The IUPAC name of tert-butyl N-[(3S)-1-[18-fluoro-22-(2-morpholin-4-ylethylcarbamoyl)-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate;methane (CID 157405830) is tert-butyl N-[(3S)-1-[18-fluoro-22-(2-morpholin-4-ylethylcarbamoyl)-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate;methane.

What is the SMILES notation for tert-butyl N-[(3S)-1-[18-fluoro-22-(2-morpholin-4-ylethylcarbamoyl)-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate;methane?

The canonical SMILES for tert-butyl N-[(3S)-1-[18-fluoro-22-(2-morpholin-4-ylethylcarbamoyl)-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate;methane is C.CC(C)(C)OC(=O)N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)NCCN4CCOCC4)cn4c5cc6c(cc5oc2c34)c(=O)c2ccccc26)C1.

What is the InChIKey of tert-butyl N-[(3S)-1-[18-fluoro-22-(2-morpholin-4-ylethylcarbamoyl)-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate;methane?

The InChIKey is BNRYXGQGMBJTNY-BOXHHOBZSA-N. The full InChI is InChI=1S/C38H38FN5O7.CH4/c1-38(2,3)51-37(48)41-21-8-10-43(19-21)32-28(39)16-26-31-35(32)50-30-18-25-24(22-6-4-5-7-23(22)33(25)45)17-29(30)44(31)20-27(34(26)46)36(47)40-9-11-42-12-14-49-15-13-42;/h4-7,16-18,20-21H,8-15,19H2,1-3H3,(H,40,47)(H,41,48);1H4/t21-;/m0./s1.

What are the key properties of tert-butyl N-[(3S)-1-[18-fluoro-22-(2-morpholin-4-ylethylcarbamoyl)-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate;methane?

tert-butyl N-[(3S)-1-[18-fluoro-22-(2-morpholin-4-ylethylcarbamoyl)-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate;methane has a molecular weight of 711.79 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[18-fluoro-22-(2-morpholin-4-ylethylcarbamoyl)-11,21-dioxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-2(14),3,5,7,9,12,16(24),17,19,22-decaen-17-yl]pyrrolidin-3-yl]carbamate;methane is sourced from PubChem (CID 157405830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).