tert-butyl (3S)-4-[[(10S,23S)-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]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate

C47H45FN4O9 — CID 126556294

About tert-butyl (3S)-4-[[(10S,23S)-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]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate

tert-butyl (3S)-4-[[(10S,23S)-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]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (PubChem CID 126556294) has the molecular formula C47H45FN4O9 and a molecular weight of 828.89 g/mol. Its IUPAC name is tert-butyl (3S)-4-[[(10S,23S)-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]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[[(10S,23S)-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]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
• PubChem CID: 126556294
• Molecular Formula: C47H45FN4O9
• Molecular Weight: 828.89 g/mol
• Exact Mass: 828.32
• IUPAC Name: tert-butyl (3S)-4-[[(10S,23S)-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]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)CC3
• InChI: InChI=1S/C47H45FN4O9/c1-6-47(58)32-17-37-41-29(20-52(37)43(55)31(32)22-59-44(47)56)40-34(16-15-24-23(2)33(48)18-35(49-41)39(24)40)50-42(54)36(19-38(53)61-46(3,4)5)51-45(57)60-21-30-27-13-9-7-11-25(27)26-12-8-10-14-28(26)30/h7-14,17-18,30,34,36,58H,6,15-16,19-22H2,1-5H3,(H,50,54)(H,51,57)/t34-,36-,47-/m0/s1
• InChIKey: YNGNQPCQFGCXCS-OGYWSPNESA-N
• XLogP: 6.27
• TPSA: 175.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.89
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[[(10S,23S)-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]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?

The IUPAC name of tert-butyl (3S)-4-[[(10S,23S)-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]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (CID 126556294) is tert-butyl (3S)-4-[[(10S,23S)-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]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.

What is the SMILES notation for tert-butyl (3S)-4-[[(10S,23S)-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]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?

The canonical SMILES for tert-butyl (3S)-4-[[(10S,23S)-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]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)CC3.

What is the InChIKey of tert-butyl (3S)-4-[[(10S,23S)-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]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?

The InChIKey is YNGNQPCQFGCXCS-OGYWSPNESA-N. The full InChI is InChI=1S/C47H45FN4O9/c1-6-47(58)32-17-37-41-29(20-52(37)43(55)31(32)22-59-44(47)56)40-34(16-15-24-23(2)33(48)18-35(49-41)39(24)40)50-42(54)36(19-38(53)61-46(3,4)5)51-45(57)60-21-30-27-13-9-7-11-25(27)26-12-8-10-14-28(26)30/h7-14,17-18,30,34,36,58H,6,15-16,19-22H2,1-5H3,(H,50,54)(H,51,57)/t34-,36-,47-/m0/s1.

What are the key properties of tert-butyl (3S)-4-[[(10S,23S)-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]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?

tert-butyl (3S)-4-[[(10S,23S)-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]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate has a molecular weight of 828.89 g/mol, XLogP of 6.27, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[[(10S,23S)-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]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate is sourced from PubChem (CID 126556294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).