tert-butyl 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]amino]-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate

C39H48FN5O9 — CID 166863388

About tert-butyl 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]amino]-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate

tert-butyl 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]amino]-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate (PubChem CID 166863388) has the molecular formula C39H48FN5O9 and a molecular weight of 749.84 g/mol. Its IUPAC name is tert-butyl 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]amino]-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 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]amino]-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
• PubChem CID: 166863388
• Molecular Formula: C39H48FN5O9
• Molecular Weight: 749.84 g/mol
• Exact Mass: 749.34
• IUPAC Name: tert-butyl 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]amino]-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)CN(CCNC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC3
• InChI: InChI=1S/C39H48FN5O9/c1-9-39(51)24-14-28-33-22(16-45(28)34(48)23(24)19-52-35(39)49)32-26(11-10-21-20(2)25(40)15-27(43-33)31(21)32)42-29(46)17-44(18-30(47)53-37(3,4)5)13-12-41-36(50)54-38(6,7)8/h14-15,26,51H,9-13,16-19H2,1-8H3,(H,41,50)(H,42,46)/t26?,39-/m0/s1
• InChIKey: CZATZLXHFPZCOQ-NKBYYLOESA-N
• XLogP: 3.80
• TPSA: 178.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.84
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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]amino]-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?

The IUPAC name of tert-butyl 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]amino]-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate (CID 166863388) is tert-butyl 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]amino]-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate.

What is the SMILES notation for tert-butyl 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]amino]-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?

The canonical SMILES for tert-butyl 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]amino]-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)CN(CCNC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC3.

What is the InChIKey of tert-butyl 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]amino]-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?

The InChIKey is CZATZLXHFPZCOQ-NKBYYLOESA-N. The full InChI is InChI=1S/C39H48FN5O9/c1-9-39(51)24-14-28-33-22(16-45(28)34(48)23(24)19-52-35(39)49)32-26(11-10-21-20(2)25(40)15-27(43-33)31(21)32)42-29(46)17-44(18-30(47)53-37(3,4)5)13-12-41-36(50)54-38(6,7)8/h14-15,26,51H,9-13,16-19H2,1-8H3,(H,41,50)(H,42,46)/t26?,39-/m0/s1.

What are the key properties of tert-butyl 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]amino]-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?

tert-butyl 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]amino]-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate has a molecular weight of 749.84 g/mol, XLogP of 3.80, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 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]amino]-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate is sourced from PubChem (CID 166863388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).