propan-2-yl N-[4-[(11S)-19-amino-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]carbamate

C26H27FN8O4 — CID 164982901

About propan-2-yl N-[4-[(11S)-19-amino-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]carbamate

propan-2-yl N-[4-[(11S)-19-amino-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]carbamate (PubChem CID 164982901) has the molecular formula C26H27FN8O4 and a molecular weight of 534.55 g/mol. Its IUPAC name is propan-2-yl N-[4-[(11S)-19-amino-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[(11S)-19-amino-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]carbamate
• PubChem CID: 164982901
• Molecular Formula: C26H27FN8O4
• Molecular Weight: 534.55 g/mol
• Exact Mass: 534.21
• IUPAC Name: propan-2-yl N-[4-[(11S)-19-amino-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]carbamate
• SMILES: CC(C)OC(=O)Nc1ccc(-c2c3nc4c(cnn4c2N)C(=O)NC[C@H](C)Oc2ncc(F)cc2CN3)cc1
• InChI: InChI=1S/C26H27FN8O4/c1-13(2)38-26(37)33-18-6-4-15(5-7-18)20-21(28)35-23-19(12-32-35)24(36)30-9-14(3)39-25-16(8-17(27)11-31-25)10-29-22(20)34-23/h4-8,11-14H,9-10,28H2,1-3H3,(H,29,34)(H,30,36)(H,33,37)/t14-/m0/s1
• InChIKey: FTBWRQQDIJOSAU-AWEZNQCLSA-N
• XLogP: 3.59
• TPSA: 157.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.55
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[(11S)-19-amino-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]carbamate?

The IUPAC name of propan-2-yl N-[4-[(11S)-19-amino-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]carbamate (CID 164982901) is propan-2-yl N-[4-[(11S)-19-amino-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]carbamate.

What is the SMILES notation for propan-2-yl N-[4-[(11S)-19-amino-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]carbamate?

The canonical SMILES for propan-2-yl N-[4-[(11S)-19-amino-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2c3nc4c(cnn4c2N)C(=O)NC[C@H](C)Oc2ncc(F)cc2CN3)cc1.

What is the InChIKey of propan-2-yl N-[4-[(11S)-19-amino-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]carbamate?

The InChIKey is FTBWRQQDIJOSAU-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H27FN8O4/c1-13(2)38-26(37)33-18-6-4-15(5-7-18)20-21(28)35-23-19(12-32-35)24(36)30-9-14(3)39-25-16(8-17(27)11-31-25)10-29-22(20)34-23/h4-8,11-14H,9-10,28H2,1-3H3,(H,29,34)(H,30,36)(H,33,37)/t14-/m0/s1.

What are the key properties of propan-2-yl N-[4-[(11S)-19-amino-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]carbamate?

propan-2-yl N-[4-[(11S)-19-amino-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]carbamate has a molecular weight of 534.55 g/mol, XLogP of 3.59, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[(11S)-19-amino-6-fluoro-11-methyl-14-oxo-10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-20-yl]phenyl]carbamate is sourced from PubChem (CID 164982901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).