[(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate

C61H70ClN11O9 — CID 147776078

About [(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate

[(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate (PubChem CID 147776078) has the molecular formula C61H70ClN11O9 and a molecular weight of 1136.75 g/mol. Its IUPAC name is [(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate.

Molecular Properties

• Compound Name: [(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
• PubChem CID: 147776078
• Molecular Formula: C61H70ClN11O9
• Molecular Weight: 1136.75 g/mol
• Exact Mass: 1135.50
• IUPAC Name: [(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-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)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N2C1
• InChI: InChI=1S/C61H70ClN11O9/c62-44-20-15-40(16-21-44)32-52-60(79)73-36-46(82-61(80)65-26-25-63)34-54(73)59(78)67-49(24-19-39-9-3-1-4-10-39)55(74)69-51(33-43-35-66-48-14-8-7-13-47(43)48)57(76)71-53(37-72-29-27-64-28-30-72)58(77)68-50(56(75)70-52)31-41-17-22-45(23-18-41)81-38-42-11-5-2-6-12-42/h1-18,20-23,35,46,49-54,64,66H,19,24-34,36-38,63H2,(H,65,80)(H,67,78)(H,68,77)(H,69,74)(H,70,75)(H,71,76)/t46-,49+,50+,51-,52+,53+,54+/m1/s1
• InChIKey: HGWAHUMDNNXYLL-KQCTXIIOSA-N
• XLogP: 3.06
• TPSA: 270.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.75
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate?

The IUPAC name of [(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate (CID 147776078) is [(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate.

What is the SMILES notation for [(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate?

The canonical SMILES for [(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-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)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N2C1.

What is the InChIKey of [(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate?

The InChIKey is HGWAHUMDNNXYLL-KQCTXIIOSA-N. The full InChI is InChI=1S/C61H70ClN11O9/c62-44-20-15-40(16-21-44)32-52-60(79)73-36-46(82-61(80)65-26-25-63)34-54(73)59(78)67-49(24-19-39-9-3-1-4-10-39)55(74)69-51(33-43-35-66-48-14-8-7-13-47(43)48)57(76)71-53(37-72-29-27-64-28-30-72)58(77)68-50(56(75)70-52)31-41-17-22-45(23-18-41)81-38-42-11-5-2-6-12-42/h1-18,20-23,35,46,49-54,64,66H,19,24-34,36-38,63H2,(H,65,80)(H,67,78)(H,68,77)(H,69,74)(H,70,75)(H,71,76)/t46-,49+,50+,51-,52+,53+,54+/m1/s1.

What are the key properties of [(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate?

[(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate has a molecular weight of 1136.75 g/mol, XLogP of 3.06, 17 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate is sourced from PubChem (CID 147776078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).