tert-butyl N-[5-[[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methoxycarbonylamino]-6-[[2-[[2-[[(2S)-1-[[2-[[(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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate

C66H74FN9O13 — CID 134342780

About tert-butyl N-[5-[[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methoxycarbonylamino]-6-[[2-[[2-[[(2S)-1-[[2-[[(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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate

tert-butyl N-[5-[[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methoxycarbonylamino]-6-[[2-[[2-[[(2S)-1-[[2-[[(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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate (PubChem CID 134342780) has the molecular formula C66H74FN9O13 and a molecular weight of 1220.37 g/mol. Its IUPAC name is tert-butyl N-[5-[[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methoxycarbonylamino]-6-[[2-[[2-[[(2S)-1-[[2-[[(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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methoxycarbonylamino]-6-[[2-[[2-[[(2S)-1-[[2-[[(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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate
• PubChem CID: 134342780
• Molecular Formula: C66H74FN9O13
• Molecular Weight: 1220.37 g/mol
• Exact Mass: 1219.54
• IUPAC Name: tert-butyl N-[5-[[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methoxycarbonylamino]-6-[[2-[[2-[[(2S)-1-[[2-[[(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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate
• SMILES: C=CC1=C(/C=C\C)C(COC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@H]2CCc3c(C)c(F)cc4nc5c(c2c34)Cn2c-5cc3c(c2=O)COC(=O)[C@]3(O)CC)c2ccccc21
• InChI: InChI=1S/C66H74FN9O13/c1-8-18-40-38(9-2)41-21-14-15-22-42(41)44(40)34-88-64(85)75-49(23-16-17-26-68-63(84)89-65(5,6)7)59(80)70-30-53(77)69-31-54(78)73-51(27-37-19-12-11-13-20-37)60(81)71-32-55(79)72-48-25-24-39-36(4)47(67)29-50-56(39)57(48)43-33-76-52(58(43)74-50)28-46-45(61(76)82)35-87-62(83)66(46,86)10-3/h8-9,11-15,18-22,28-29,44,48-49,51,86H,2,10,16-17,23-27,30-35H2,1,3-7H3,(H,68,84)(H,69,77)(H,70,80)(H,71,81)(H,72,79)(H,73,78)(H,75,85)/b18-8-/t44?,48-,49?,51-,66-/m0/s1
• InChIKey: QNZLTPQXQFIFTG-LJGNNITPSA-N
• XLogP: 5.81
• TPSA: 303.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1220.37
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methoxycarbonylamino]-6-[[2-[[2-[[(2S)-1-[[2-[[(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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methoxycarbonylamino]-6-[[2-[[2-[[(2S)-1-[[2-[[(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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate (CID 134342780) is tert-butyl N-[5-[[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methoxycarbonylamino]-6-[[2-[[2-[[(2S)-1-[[2-[[(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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methoxycarbonylamino]-6-[[2-[[2-[[(2S)-1-[[2-[[(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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methoxycarbonylamino]-6-[[2-[[2-[[(2S)-1-[[2-[[(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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate is C=CC1=C(/C=C\C)C(COC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@H]2CCc3c(C)c(F)cc4nc5c(c2c34)Cn2c-5cc3c(c2=O)COC(=O)[C@]3(O)CC)c2ccccc21.

What is the InChIKey of tert-butyl N-[5-[[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methoxycarbonylamino]-6-[[2-[[2-[[(2S)-1-[[2-[[(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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate?

The InChIKey is QNZLTPQXQFIFTG-LJGNNITPSA-N. The full InChI is InChI=1S/C66H74FN9O13/c1-8-18-40-38(9-2)41-21-14-15-22-42(41)44(40)34-88-64(85)75-49(23-16-17-26-68-63(84)89-65(5,6)7)59(80)70-30-53(77)69-31-54(78)73-51(27-37-19-12-11-13-20-37)60(81)71-32-55(79)72-48-25-24-39-36(4)47(67)29-50-56(39)57(48)43-33-76-52(58(43)74-50)28-46-45(61(76)82)35-87-62(83)66(46,86)10-3/h8-9,11-15,18-22,28-29,44,48-49,51,86H,2,10,16-17,23-27,30-35H2,1,3-7H3,(H,68,84)(H,69,77)(H,70,80)(H,71,81)(H,72,79)(H,73,78)(H,75,85)/b18-8-/t44?,48-,49?,51-,66-/m0/s1.

What are the key properties of tert-butyl N-[5-[[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methoxycarbonylamino]-6-[[2-[[2-[[(2S)-1-[[2-[[(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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate?

tert-butyl N-[5-[[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methoxycarbonylamino]-6-[[2-[[2-[[(2S)-1-[[2-[[(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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate has a molecular weight of 1220.37 g/mol, XLogP of 5.81, 23 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methoxycarbonylamino]-6-[[2-[[2-[[(2S)-1-[[2-[[(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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 134342780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).