[(1S,5R,7S,10S,13R,16S,19S)-19-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-16-(piperidin-4-ylmethyl)-3,9,12,15,18,21-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-5-yl] N-(2-aminoethyl)carbamate

C63H71FN10O9 — CID 166857850

About [(1S,5R,7S,10S,13R,16S,19S)-19-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-16-(piperidin-4-ylmethyl)-3,9,12,15,18,21-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-5-yl] N-(2-aminoethyl)carbamate

[(1S,5R,7S,10S,13R,16S,19S)-19-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-16-(piperidin-4-ylmethyl)-3,9,12,15,18,21-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-5-yl] N-(2-aminoethyl)carbamate (PubChem CID 166857850) has the molecular formula C63H71FN10O9 and a molecular weight of 1131.32 g/mol. Its IUPAC name is [(1S,5R,7S,10S,13R,16S,19S)-19-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-16-(piperidin-4-ylmethyl)-3,9,12,15,18,21-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-5-yl] N-(2-aminoethyl)carbamate.

Molecular Properties

• Compound Name: [(1S,5R,7S,10S,13R,16S,19S)-19-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-16-(piperidin-4-ylmethyl)-3,9,12,15,18,21-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-5-yl] N-(2-aminoethyl)carbamate
• PubChem CID: 166857850
• Molecular Formula: C63H71FN10O9
• Molecular Weight: 1131.32 g/mol
• Exact Mass: 1130.54
• IUPAC Name: [(1S,5R,7S,10S,13R,16S,19S)-19-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-16-(piperidin-4-ylmethyl)-3,9,12,15,18,21-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-5-yl] N-(2-aminoethyl)carbamate
• SMILES: NCCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC3CCNCC3)C(=O)N[C@@H](Cc3ccc(OCc4ccc(F)cc4)cc3)C(=O)N3Cc4ccccc4C[C@H]3C(=O)N2C1
• InChI: InChI=1S/C63H71FN10O9/c64-46-19-14-42(15-20-46)38-82-47-21-16-40(17-22-47)31-54-61(79)73-36-44-11-5-4-10-43(44)33-56(73)62(80)74-37-48(83-63(81)67-29-26-65)34-55(74)60(78)69-51(23-18-39-8-2-1-3-9-39)57(75)71-53(32-45-35-68-50-13-7-6-12-49(45)50)59(77)70-52(58(76)72-54)30-41-24-27-66-28-25-41/h1-17,19-22,35,41,48,51-56,66,68H,18,23-34,36-38,65H2,(H,67,81)(H,69,78)(H,70,77)(H,71,75)(H,72,76)/t48-,51+,52+,53-,54+,55+,56+/m1/s1
• InChIKey: SFMXMHCPSVFCTI-RSNGPKOGSA-N
• XLogP: 4.25
• TPSA: 258.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.32
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,7S,10S,13R,16S,19S)-19-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-16-(piperidin-4-ylmethyl)-3,9,12,15,18,21-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-5-yl] N-(2-aminoethyl)carbamate?

The IUPAC name of [(1S,5R,7S,10S,13R,16S,19S)-19-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-16-(piperidin-4-ylmethyl)-3,9,12,15,18,21-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-5-yl] N-(2-aminoethyl)carbamate (CID 166857850) is [(1S,5R,7S,10S,13R,16S,19S)-19-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-16-(piperidin-4-ylmethyl)-3,9,12,15,18,21-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-5-yl] N-(2-aminoethyl)carbamate.

What is the SMILES notation for [(1S,5R,7S,10S,13R,16S,19S)-19-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-16-(piperidin-4-ylmethyl)-3,9,12,15,18,21-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-5-yl] N-(2-aminoethyl)carbamate?

The canonical SMILES for [(1S,5R,7S,10S,13R,16S,19S)-19-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-16-(piperidin-4-ylmethyl)-3,9,12,15,18,21-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-5-yl] N-(2-aminoethyl)carbamate is NCCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC3CCNCC3)C(=O)N[C@@H](Cc3ccc(OCc4ccc(F)cc4)cc3)C(=O)N3Cc4ccccc4C[C@H]3C(=O)N2C1.

What is the InChIKey of [(1S,5R,7S,10S,13R,16S,19S)-19-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-16-(piperidin-4-ylmethyl)-3,9,12,15,18,21-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-5-yl] N-(2-aminoethyl)carbamate?

The InChIKey is SFMXMHCPSVFCTI-RSNGPKOGSA-N. The full InChI is InChI=1S/C63H71FN10O9/c64-46-19-14-42(15-20-46)38-82-47-21-16-40(17-22-47)31-54-61(79)73-36-44-11-5-4-10-43(44)33-56(73)62(80)74-37-48(83-63(81)67-29-26-65)34-55(74)60(78)69-51(23-18-39-8-2-1-3-9-39)57(75)71-53(32-45-35-68-50-13-7-6-12-49(45)50)59(77)70-52(58(76)72-54)30-41-24-27-66-28-25-41/h1-17,19-22,35,41,48,51-56,66,68H,18,23-34,36-38,65H2,(H,67,81)(H,69,78)(H,70,77)(H,71,75)(H,72,76)/t48-,51+,52+,53-,54+,55+,56+/m1/s1.

What are the key properties of [(1S,5R,7S,10S,13R,16S,19S)-19-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-16-(piperidin-4-ylmethyl)-3,9,12,15,18,21-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-5-yl] N-(2-aminoethyl)carbamate?

[(1S,5R,7S,10S,13R,16S,19S)-19-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-16-(piperidin-4-ylmethyl)-3,9,12,15,18,21-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-5-yl] N-(2-aminoethyl)carbamate has a molecular weight of 1131.32 g/mol, XLogP of 4.25, 15 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R,7S,10S,13R,16S,19S)-19-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-16-(piperidin-4-ylmethyl)-3,9,12,15,18,21-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-5-yl] N-(2-aminoethyl)carbamate is sourced from PubChem (CID 166857850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).