tert-butyl N-[2-[[2-[[(2S)-1-[[2-[[5-[[(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),12,16,18,20(24)-hexaen-23-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate

C49H59FN8O11 — CID 118448303

About tert-butyl N-[2-[[2-[[(2S)-1-[[2-[[5-[[(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),12,16,18,20(24)-hexaen-23-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-[[(2S)-1-[[2-[[5-[[(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),12,16,18,20(24)-hexaen-23-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 118448303) has the molecular formula C49H59FN8O11 and a molecular weight of 955.05 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[[(2S)-1-[[2-[[5-[[(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),12,16,18,20(24)-hexaen-23-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-[[(2S)-1-[[2-[[5-[[(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),12,16,18,20(24)-hexaen-23-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 118448303
• Molecular Formula: C49H59FN8O11
• Molecular Weight: 955.05 g/mol
• Exact Mass: 954.43
• IUPAC Name: tert-butyl N-[2-[[2-[[(2S)-1-[[2-[[5-[[(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),12,16,18,20(24)-hexaen-23-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)CC2=C3c4c(cc(F)c(C)c4CC[C@@H]3NC(=O)CCCCNC(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)NC21
• InChI: InChI=1S/C49H59FN8O11/c1-6-49(67)31-19-36-43-29(24-58(36)45(64)30(31)25-68-46(49)65)42-33(16-15-28-26(2)32(50)20-34(57-43)41(28)42)55-37(59)14-10-11-17-51-38(60)21-53-44(63)35(18-27-12-8-7-9-13-27)56-40(62)23-52-39(61)22-54-47(66)69-48(3,4)5/h7-9,12-13,19-20,33,35,43,57,67H,6,10-11,14-18,21-25H2,1-5H3,(H,51,60)(H,52,61)(H,53,63)(H,54,66)(H,55,59)(H,56,62)/t33-,35-,43?,49-/m0/s1
• InChIKey: RUPSLQPZIPZNNX-UCZZVEQHSA-N
• XLogP: 2.09
• TPSA: 264.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.05
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[[(2S)-1-[[2-[[5-[[(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),12,16,18,20(24)-hexaen-23-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[2-[[(2S)-1-[[2-[[5-[[(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),12,16,18,20(24)-hexaen-23-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 118448303) is tert-butyl N-[2-[[2-[[(2S)-1-[[2-[[5-[[(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),12,16,18,20(24)-hexaen-23-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-[[(2S)-1-[[2-[[5-[[(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),12,16,18,20(24)-hexaen-23-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[2-[[(2S)-1-[[2-[[5-[[(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),12,16,18,20(24)-hexaen-23-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)CC2=C3c4c(cc(F)c(C)c4CC[C@@H]3NC(=O)CCCCNC(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)NC21.

What is the InChIKey of tert-butyl N-[2-[[2-[[(2S)-1-[[2-[[5-[[(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),12,16,18,20(24)-hexaen-23-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The InChIKey is RUPSLQPZIPZNNX-UCZZVEQHSA-N. The full InChI is InChI=1S/C49H59FN8O11/c1-6-49(67)31-19-36-43-29(24-58(36)45(64)30(31)25-68-46(49)65)42-33(16-15-28-26(2)32(50)20-34(57-43)41(28)42)55-37(59)14-10-11-17-51-38(60)21-53-44(63)35(18-27-12-8-7-9-13-27)56-40(62)23-52-39(61)22-54-47(66)69-48(3,4)5/h7-9,12-13,19-20,33,35,43,57,67H,6,10-11,14-18,21-25H2,1-5H3,(H,51,60)(H,52,61)(H,53,63)(H,54,66)(H,55,59)(H,56,62)/t33-,35-,43?,49-/m0/s1.

What are the key properties of tert-butyl N-[2-[[2-[[(2S)-1-[[2-[[5-[[(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),12,16,18,20(24)-hexaen-23-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[[2-[[(2S)-1-[[2-[[5-[[(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),12,16,18,20(24)-hexaen-23-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 955.05 g/mol, XLogP of 2.09, 17 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-[[(2S)-1-[[2-[[5-[[(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),12,16,18,20(24)-hexaen-23-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 118448303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).