N-[[(1S,4S,7S,13S,29S,32R,49S)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,32,47-trimethyl-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-29-yl]methyl]-3-(2-propoxyethoxy)propanamide

C74H96FN13O16 — CID 170088324

About N-[[(1S,4S,7S,13S,29S,32R,49S)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,32,47-trimethyl-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-29-yl]methyl]-3-(2-propoxyethoxy)propanamide

N-[[(1S,4S,7S,13S,29S,32R,49S)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,32,47-trimethyl-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-29-yl]methyl]-3-(2-propoxyethoxy)propanamide (PubChem CID 170088324) has the molecular formula C74H96FN13O16 and a molecular weight of 1442.65 g/mol. Its IUPAC name is N-[[(1S,4S,7S,13S,29S,32R,49S)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,32,47-trimethyl-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-29-yl]methyl]-3-(2-propoxyethoxy)propanamide.

Molecular Properties

• Compound Name: N-[[(1S,4S,7S,13S,29S,32R,49S)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,32,47-trimethyl-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-29-yl]methyl]-3-(2-propoxyethoxy)propanamide
• PubChem CID: 170088324
• Molecular Formula: C74H96FN13O16
• Molecular Weight: 1442.65 g/mol
• Exact Mass: 1441.71
• IUPAC Name: N-[[(1S,4S,7S,13S,29S,32R,49S)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,32,47-trimethyl-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-29-yl]methyl]-3-(2-propoxyethoxy)propanamide
• SMILES: CCCOCCOCCC(=O)NC[C@@H]1NC(=O)CCC(=O)NCc2ccc(cc2)CCNC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCC(=O)NCc3cccc(c3)CC(NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](Cc1c[nH]c3ccc(F)cc13)C(=O)N2C
• InChI: InChI=1S/C74H96FN13O16/c1-7-31-103-33-34-104-32-27-63(92)80-43-59-68(96)81-44(2)66(94)83-56-37-49-10-8-11-50(35-49)41-79-61(90)23-22-60(87(5)71(99)58(84-67(56)95)38-51-42-77-55-21-18-52(75)39-54(51)55)69(97)86-65(45(3)89)70(98)85-57(36-47-16-19-53(102-6)20-17-47)72(100)88-30-9-28-74(88,4)73(101)76-29-26-46-12-14-48(15-13-46)40-78-62(91)24-25-64(93)82-59/h8,10-21,35,39,42,44-45,56-60,65,77,89H,7,9,22-34,36-38,40-41,43H2,1-6H3,(H,76,101)(H,78,91)(H,79,90)(H,80,92)(H,81,96)(H,82,93)(H,83,94)(H,84,95)(H,85,98)(H,86,97)/t44-,45-,56?,57+,58+,59+,60+,65+,74+/m1/s1
• InChIKey: HVRFYEOEGSWQQI-CYMBPRJLSA-N
• XLogP: 0.99
• TPSA: 395.33 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1442.65
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4S,7S,13S,29S,32R,49S)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,32,47-trimethyl-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-29-yl]methyl]-3-(2-propoxyethoxy)propanamide?

The IUPAC name of N-[[(1S,4S,7S,13S,29S,32R,49S)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,32,47-trimethyl-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-29-yl]methyl]-3-(2-propoxyethoxy)propanamide (CID 170088324) is N-[[(1S,4S,7S,13S,29S,32R,49S)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,32,47-trimethyl-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-29-yl]methyl]-3-(2-propoxyethoxy)propanamide.

What is the SMILES notation for N-[[(1S,4S,7S,13S,29S,32R,49S)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,32,47-trimethyl-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-29-yl]methyl]-3-(2-propoxyethoxy)propanamide?

The canonical SMILES for N-[[(1S,4S,7S,13S,29S,32R,49S)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,32,47-trimethyl-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-29-yl]methyl]-3-(2-propoxyethoxy)propanamide is CCCOCCOCCC(=O)NC[C@@H]1NC(=O)CCC(=O)NCc2ccc(cc2)CCNC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCC(=O)NCc3cccc(c3)CC(NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](Cc1c[nH]c3ccc(F)cc13)C(=O)N2C.

What is the InChIKey of N-[[(1S,4S,7S,13S,29S,32R,49S)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,32,47-trimethyl-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-29-yl]methyl]-3-(2-propoxyethoxy)propanamide?

The InChIKey is HVRFYEOEGSWQQI-CYMBPRJLSA-N. The full InChI is InChI=1S/C74H96FN13O16/c1-7-31-103-33-34-104-32-27-63(92)80-43-59-68(96)81-44(2)66(94)83-56-37-49-10-8-11-50(35-49)41-79-61(90)23-22-60(87(5)71(99)58(84-67(56)95)38-51-42-77-55-21-18-52(75)39-54(51)55)69(97)86-65(45(3)89)70(98)85-57(36-47-16-19-53(102-6)20-17-47)72(100)88-30-9-28-74(88,4)73(101)76-29-26-46-12-14-48(15-13-46)40-78-62(91)24-25-64(93)82-59/h8,10-21,35,39,42,44-45,56-60,65,77,89H,7,9,22-34,36-38,40-41,43H2,1-6H3,(H,76,101)(H,78,91)(H,79,90)(H,80,92)(H,81,96)(H,82,93)(H,83,94)(H,84,95)(H,85,98)(H,86,97)/t44-,45-,56?,57+,58+,59+,60+,65+,74+/m1/s1.

What are the key properties of N-[[(1S,4S,7S,13S,29S,32R,49S)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,32,47-trimethyl-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-29-yl]methyl]-3-(2-propoxyethoxy)propanamide?

N-[[(1S,4S,7S,13S,29S,32R,49S)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,32,47-trimethyl-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-29-yl]methyl]-3-(2-propoxyethoxy)propanamide has a molecular weight of 1442.65 g/mol, XLogP of 0.99, 16 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,4S,7S,13S,29S,32R,49S)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,32,47-trimethyl-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-29-yl]methyl]-3-(2-propoxyethoxy)propanamide is sourced from PubChem (CID 170088324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).