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

C60H67ClN10O9 — CID 166858175

About [(3S,6S,9S,12R,15S,18S,20R)-3-[(3-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperidin-4-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-[(3-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate (PubChem CID 166858175) has the molecular formula C60H67ClN10O9 and a molecular weight of 1107.71 g/mol. Its IUPAC name is [(3S,6S,9S,12R,15S,18S,20R)-3-[(3-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperidin-4-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-[(3-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
• PubChem CID: 166858175
• Molecular Formula: C60H67ClN10O9
• Molecular Weight: 1107.71 g/mol
• Exact Mass: 1106.48
• IUPAC Name: [(3S,6S,9S,12R,15S,18S,20R)-3-[(3-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperidin-4-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](c3ccccc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC3CCNCC3)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N[C@@H](Cc3cccc(Cl)c3)C(=O)N2C1
• InChI: InChI=1S/C60H67ClN10O9/c61-43-15-9-12-40(28-43)31-51-59(77)71-35-45(80-60(78)64-27-24-62)33-52(71)57(75)70-53(41-13-5-2-6-14-41)58(76)68-50(32-42-34-65-47-17-8-7-16-46(42)47)56(74)67-49(30-38-22-25-63-26-23-38)54(72)66-48(55(73)69-51)29-37-18-20-44(21-19-37)79-36-39-10-3-1-4-11-39/h1-21,28,34,38,45,48-53,63,65H,22-27,29-33,35-36,62H2,(H,64,78)(H,66,72)(H,67,74)(H,68,76)(H,69,73)(H,70,75)/t45-,48+,49+,50-,51+,52+,53+/m1/s1
• InChIKey: WFFFJVXGXGCALD-LAUQSFCYSA-N
• XLogP: 4.28
• TPSA: 267.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.71
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(3S,6S,9S,12R,15S,18S,20R)-3-[(3-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperidin-4-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-[(3-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate (CID 166858175) is [(3S,6S,9S,12R,15S,18S,20R)-3-[(3-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperidin-4-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-[(3-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperidin-4-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-[(3-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperidin-4-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](c3ccccc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC3CCNCC3)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N[C@@H](Cc3cccc(Cl)c3)C(=O)N2C1.

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

The InChIKey is WFFFJVXGXGCALD-LAUQSFCYSA-N. The full InChI is InChI=1S/C60H67ClN10O9/c61-43-15-9-12-40(28-43)31-51-59(77)71-35-45(80-60(78)64-27-24-62)33-52(71)57(75)70-53(41-13-5-2-6-14-41)58(76)68-50(32-42-34-65-47-17-8-7-16-46(42)47)56(74)67-49(30-38-22-25-63-26-23-38)54(72)66-48(55(73)69-51)29-37-18-20-44(21-19-37)79-36-39-10-3-1-4-11-39/h1-21,28,34,38,45,48-53,63,65H,22-27,29-33,35-36,62H2,(H,64,78)(H,66,72)(H,67,74)(H,68,76)(H,69,73)(H,70,75)/t45-,48+,49+,50-,51+,52+,53+/m1/s1.

What are the key properties of [(3S,6S,9S,12R,15S,18S,20R)-3-[(3-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperidin-4-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-[(3-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate has a molecular weight of 1107.71 g/mol, XLogP of 4.28, 15 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S,9S,12R,15S,18S,20R)-3-[(3-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate is sourced from PubChem (CID 166858175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).