[(1S,5R,7S,10S,13R,16S,21S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,22-pentaoxo-10-(2-phenylethyl)-21-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-18-oxa-3,9,12,15,20,23-hexazatetracyclo[21.5.0.03,7.017,19]octacosan-5-yl] N-(2-aminoethyl)carbamate

C60H75N11O9 — CID 166858017

About [(1S,5R,7S,10S,13R,16S,21S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,22-pentaoxo-10-(2-phenylethyl)-21-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-18-oxa-3,9,12,15,20,23-hexazatetracyclo[21.5.0.03,7.017,19]octacosan-5-yl] N-(2-aminoethyl)carbamate

[(1S,5R,7S,10S,13R,16S,21S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,22-pentaoxo-10-(2-phenylethyl)-21-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-18-oxa-3,9,12,15,20,23-hexazatetracyclo[21.5.0.03,7.017,19]octacosan-5-yl] N-(2-aminoethyl)carbamate (PubChem CID 166858017) has the molecular formula C60H75N11O9 and a molecular weight of 1094.33 g/mol. Its IUPAC name is [(1S,5R,7S,10S,13R,16S,21S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,22-pentaoxo-10-(2-phenylethyl)-21-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-18-oxa-3,9,12,15,20,23-hexazatetracyclo[21.5.0.03,7.017,19]octacosan-5-yl] N-(2-aminoethyl)carbamate.

Molecular Properties

• Compound Name: [(1S,5R,7S,10S,13R,16S,21S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,22-pentaoxo-10-(2-phenylethyl)-21-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-18-oxa-3,9,12,15,20,23-hexazatetracyclo[21.5.0.03,7.017,19]octacosan-5-yl] N-(2-aminoethyl)carbamate
• PubChem CID: 166858017
• Molecular Formula: C60H75N11O9
• Molecular Weight: 1094.33 g/mol
• Exact Mass: 1093.57
• IUPAC Name: [(1S,5R,7S,10S,13R,16S,21S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,22-pentaoxo-10-(2-phenylethyl)-21-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-18-oxa-3,9,12,15,20,23-hexazatetracyclo[21.5.0.03,7.017,19]octacosan-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](CN3CCNCC3)C3OC3N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N3CCCCC[C@H]3C(=O)N2C1
• InChI: InChI=1S/C60H75N11O9/c61-25-26-63-60(77)79-44-34-52-56(74)65-47(24-21-39-12-4-1-5-13-39)54(72)66-48(33-42-35-64-46-17-10-9-16-45(42)46)55(73)67-50(37-69-30-27-62-28-31-69)53-57(80-53)68-49(58(75)70-29-11-3-8-18-51(70)59(76)71(52)36-44)32-40-19-22-43(23-20-40)78-38-41-14-6-2-7-15-41/h1-2,4-7,9-10,12-17,19-20,22-23,35,44,47-53,57,62,64,68H,3,8,11,18,21,24-34,36-38,61H2,(H,63,77)(H,65,74)(H,66,72)(H,67,73)/t44-,47+,48-,49+,50+,51+,52+,53?,57?/m1/s1
• InChIKey: JRSAFWPSNLMISR-MEXODCNMSA-N
• XLogP: 2.65
• TPSA: 257.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.33
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,7S,10S,13R,16S,21S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,22-pentaoxo-10-(2-phenylethyl)-21-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-18-oxa-3,9,12,15,20,23-hexazatetracyclo[21.5.0.03,7.017,19]octacosan-5-yl] N-(2-aminoethyl)carbamate?

The IUPAC name of [(1S,5R,7S,10S,13R,16S,21S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,22-pentaoxo-10-(2-phenylethyl)-21-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-18-oxa-3,9,12,15,20,23-hexazatetracyclo[21.5.0.03,7.017,19]octacosan-5-yl] N-(2-aminoethyl)carbamate (CID 166858017) is [(1S,5R,7S,10S,13R,16S,21S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,22-pentaoxo-10-(2-phenylethyl)-21-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-18-oxa-3,9,12,15,20,23-hexazatetracyclo[21.5.0.03,7.017,19]octacosan-5-yl] N-(2-aminoethyl)carbamate.

What is the SMILES notation for [(1S,5R,7S,10S,13R,16S,21S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,22-pentaoxo-10-(2-phenylethyl)-21-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-18-oxa-3,9,12,15,20,23-hexazatetracyclo[21.5.0.03,7.017,19]octacosan-5-yl] N-(2-aminoethyl)carbamate?

The canonical SMILES for [(1S,5R,7S,10S,13R,16S,21S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,22-pentaoxo-10-(2-phenylethyl)-21-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-18-oxa-3,9,12,15,20,23-hexazatetracyclo[21.5.0.03,7.017,19]octacosan-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](CN3CCNCC3)C3OC3N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N3CCCCC[C@H]3C(=O)N2C1.

What is the InChIKey of [(1S,5R,7S,10S,13R,16S,21S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,22-pentaoxo-10-(2-phenylethyl)-21-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-18-oxa-3,9,12,15,20,23-hexazatetracyclo[21.5.0.03,7.017,19]octacosan-5-yl] N-(2-aminoethyl)carbamate?

The InChIKey is JRSAFWPSNLMISR-MEXODCNMSA-N. The full InChI is InChI=1S/C60H75N11O9/c61-25-26-63-60(77)79-44-34-52-56(74)65-47(24-21-39-12-4-1-5-13-39)54(72)66-48(33-42-35-64-46-17-10-9-16-45(42)46)55(73)67-50(37-69-30-27-62-28-31-69)53-57(80-53)68-49(58(75)70-29-11-3-8-18-51(70)59(76)71(52)36-44)32-40-19-22-43(23-20-40)78-38-41-14-6-2-7-15-41/h1-2,4-7,9-10,12-17,19-20,22-23,35,44,47-53,57,62,64,68H,3,8,11,18,21,24-34,36-38,61H2,(H,63,77)(H,65,74)(H,66,72)(H,67,73)/t44-,47+,48-,49+,50+,51+,52+,53?,57?/m1/s1.

What are the key properties of [(1S,5R,7S,10S,13R,16S,21S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,22-pentaoxo-10-(2-phenylethyl)-21-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-18-oxa-3,9,12,15,20,23-hexazatetracyclo[21.5.0.03,7.017,19]octacosan-5-yl] N-(2-aminoethyl)carbamate?

[(1S,5R,7S,10S,13R,16S,21S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,22-pentaoxo-10-(2-phenylethyl)-21-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-18-oxa-3,9,12,15,20,23-hexazatetracyclo[21.5.0.03,7.017,19]octacosan-5-yl] N-(2-aminoethyl)carbamate has a molecular weight of 1094.33 g/mol, XLogP of 2.65, 15 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R,7S,10S,13R,16S,21S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,22-pentaoxo-10-(2-phenylethyl)-21-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-18-oxa-3,9,12,15,20,23-hexazatetracyclo[21.5.0.03,7.017,19]octacosan-5-yl] N-(2-aminoethyl)carbamate is sourced from PubChem (CID 166858017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).