tert-butyl N-[[(1S,4S,7S,29S,32R,35S,49S)-49-[(5-fluoro-1H-indol-3-yl)methyl]-7-[(4-methoxyphenyl)methyl]-29,47-dimethyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2,5,8,14,24,27,30,33,44,48,51-undecaoxo-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaen-32-yl]methyl]carbamate

C74H96FN13O15 — CID 170088384

About tert-butyl N-[[(1S,4S,7S,29S,32R,35S,49S)-49-[(5-fluoro-1H-indol-3-yl)methyl]-7-[(4-methoxyphenyl)methyl]-29,47-dimethyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2,5,8,14,24,27,30,33,44,48,51-undecaoxo-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaen-32-yl]methyl]carbamate

tert-butyl N-[[(1S,4S,7S,29S,32R,35S,49S)-49-[(5-fluoro-1H-indol-3-yl)methyl]-7-[(4-methoxyphenyl)methyl]-29,47-dimethyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2,5,8,14,24,27,30,33,44,48,51-undecaoxo-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaen-32-yl]methyl]carbamate (PubChem CID 170088384) has the molecular formula C74H96FN13O15 and a molecular weight of 1426.66 g/mol. Its IUPAC name is tert-butyl N-[[(1S,4S,7S,29S,32R,35S,49S)-49-[(5-fluoro-1H-indol-3-yl)methyl]-7-[(4-methoxyphenyl)methyl]-29,47-dimethyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2,5,8,14,24,27,30,33,44,48,51-undecaoxo-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaen-32-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(1S,4S,7S,29S,32R,35S,49S)-49-[(5-fluoro-1H-indol-3-yl)methyl]-7-[(4-methoxyphenyl)methyl]-29,47-dimethyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2,5,8,14,24,27,30,33,44,48,51-undecaoxo-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaen-32-yl]methyl]carbamate
• PubChem CID: 170088384
• Molecular Formula: C74H96FN13O15
• Molecular Weight: 1426.66 g/mol
• Exact Mass: 1425.71
• IUPAC Name: tert-butyl N-[[(1S,4S,7S,29S,32R,35S,49S)-49-[(5-fluoro-1H-indol-3-yl)methyl]-7-[(4-methoxyphenyl)methyl]-29,47-dimethyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2,5,8,14,24,27,30,33,44,48,51-undecaoxo-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaen-32-yl]methyl]carbamate
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)[C@@H]3CCC(=O)NCc4cccc(c4)C[C@H](NC(=O)[C@@H](CNC(=O)OC(C)(C)C)NC(=O)[C@H](C)NC(=O)CCC(=O)NCc4ccc(cc4)CCNC(=O)C4CCCN4C2=O)C(=O)N[C@@H](Cc2c[nH]c4ccc(F)cc24)C(=O)N3C)cc1
• InChI: InChI=1S/C74H96FN13O15/c1-42-64(92)85-57(41-80-72(100)103-74(6,7)8)66(94)82-54-35-47-13-11-14-48(33-47)39-79-60(89)27-26-58(87(9)70(98)56(83-65(54)93)36-49-40-77-53-25-22-50(75)37-52(49)53)68(96)86-63(43(2)102-73(3,4)5)69(97)84-55(34-45-20-23-51(101-10)24-21-45)71(99)88-32-12-15-59(88)67(95)76-31-30-44-16-18-46(19-17-44)38-78-61(90)28-29-62(91)81-42/h11,13-14,16-25,33,37,40,42-43,54-59,63,77H,12,15,26-32,34-36,38-39,41H2,1-10H3,(H,76,95)(H,78,90)(H,79,89)(H,80,100)(H,81,91)(H,82,94)(H,83,93)(H,84,97)(H,85,92)(H,86,96)/t42-,43+,54-,55-,56-,57+,58-,59?,63-/m0/s1
• InChIKey: UFZQUFBYMZYTRW-IICQHDJLSA-N
• XLogP: 3.00
• TPSA: 375.10 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1426.66
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S,4S,7S,29S,32R,35S,49S)-49-[(5-fluoro-1H-indol-3-yl)methyl]-7-[(4-methoxyphenyl)methyl]-29,47-dimethyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2,5,8,14,24,27,30,33,44,48,51-undecaoxo-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaen-32-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[(1S,4S,7S,29S,32R,35S,49S)-49-[(5-fluoro-1H-indol-3-yl)methyl]-7-[(4-methoxyphenyl)methyl]-29,47-dimethyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2,5,8,14,24,27,30,33,44,48,51-undecaoxo-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaen-32-yl]methyl]carbamate (CID 170088384) is tert-butyl N-[[(1S,4S,7S,29S,32R,35S,49S)-49-[(5-fluoro-1H-indol-3-yl)methyl]-7-[(4-methoxyphenyl)methyl]-29,47-dimethyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2,5,8,14,24,27,30,33,44,48,51-undecaoxo-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaen-32-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[(1S,4S,7S,29S,32R,35S,49S)-49-[(5-fluoro-1H-indol-3-yl)methyl]-7-[(4-methoxyphenyl)methyl]-29,47-dimethyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2,5,8,14,24,27,30,33,44,48,51-undecaoxo-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaen-32-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[(1S,4S,7S,29S,32R,35S,49S)-49-[(5-fluoro-1H-indol-3-yl)methyl]-7-[(4-methoxyphenyl)methyl]-29,47-dimethyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2,5,8,14,24,27,30,33,44,48,51-undecaoxo-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaen-32-yl]methyl]carbamate is COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)[C@@H]3CCC(=O)NCc4cccc(c4)C[C@H](NC(=O)[C@@H](CNC(=O)OC(C)(C)C)NC(=O)[C@H](C)NC(=O)CCC(=O)NCc4ccc(cc4)CCNC(=O)C4CCCN4C2=O)C(=O)N[C@@H](Cc2c[nH]c4ccc(F)cc24)C(=O)N3C)cc1.

What is the InChIKey of tert-butyl N-[[(1S,4S,7S,29S,32R,35S,49S)-49-[(5-fluoro-1H-indol-3-yl)methyl]-7-[(4-methoxyphenyl)methyl]-29,47-dimethyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2,5,8,14,24,27,30,33,44,48,51-undecaoxo-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaen-32-yl]methyl]carbamate?

The InChIKey is UFZQUFBYMZYTRW-IICQHDJLSA-N. The full InChI is InChI=1S/C74H96FN13O15/c1-42-64(92)85-57(41-80-72(100)103-74(6,7)8)66(94)82-54-35-47-13-11-14-48(33-47)39-79-60(89)27-26-58(87(9)70(98)56(83-65(54)93)36-49-40-77-53-25-22-50(75)37-52(49)53)68(96)86-63(43(2)102-73(3,4)5)69(97)84-55(34-45-20-23-51(101-10)24-21-45)71(99)88-32-12-15-59(88)67(95)76-31-30-44-16-18-46(19-17-44)38-78-61(90)28-29-62(91)81-42/h11,13-14,16-25,33,37,40,42-43,54-59,63,77H,12,15,26-32,34-36,38-39,41H2,1-10H3,(H,76,95)(H,78,90)(H,79,89)(H,80,100)(H,81,91)(H,82,94)(H,83,93)(H,84,97)(H,85,92)(H,86,96)/t42-,43+,54-,55-,56-,57+,58-,59?,63-/m0/s1.

What are the key properties of tert-butyl N-[[(1S,4S,7S,29S,32R,35S,49S)-49-[(5-fluoro-1H-indol-3-yl)methyl]-7-[(4-methoxyphenyl)methyl]-29,47-dimethyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2,5,8,14,24,27,30,33,44,48,51-undecaoxo-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaen-32-yl]methyl]carbamate?

tert-butyl N-[[(1S,4S,7S,29S,32R,35S,49S)-49-[(5-fluoro-1H-indol-3-yl)methyl]-7-[(4-methoxyphenyl)methyl]-29,47-dimethyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2,5,8,14,24,27,30,33,44,48,51-undecaoxo-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaen-32-yl]methyl]carbamate has a molecular weight of 1426.66 g/mol, XLogP of 3.00, 9 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(1S,4S,7S,29S,32R,35S,49S)-49-[(5-fluoro-1H-indol-3-yl)methyl]-7-[(4-methoxyphenyl)methyl]-29,47-dimethyl-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2,5,8,14,24,27,30,33,44,48,51-undecaoxo-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaen-32-yl]methyl]carbamate is sourced from PubChem (CID 170088384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).