[(3S,6S,9S,12R,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-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

C63H74N10O10 — CID 166858080

About [(3S,6S,9S,12R,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-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,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-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 166858080) has the molecular formula C63H74N10O10 and a molecular weight of 1131.34 g/mol. Its IUPAC name is [(3S,6S,9S,12R,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-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,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-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: 166858080
• Molecular Formula: C63H74N10O10
• Molecular Weight: 1131.34 g/mol
• Exact Mass: 1130.56
• IUPAC Name: [(3S,6S,9S,12R,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-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: COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(OCc4ccccc4)cc3)NC(=O)[C@H](CC3CCNCC3)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](CCc3ccccc3)NC(=O)[C@@H]3C[C@@H](OC(=O)NCCN)CN3C2=O)cc1
• InChI: InChI=1S/C63H74N10O10/c1-81-46-21-16-42(17-22-46)34-55-62(79)73-38-48(83-63(80)66-31-28-64)36-56(73)61(78)68-51(25-20-40-10-4-2-5-11-40)57(74)71-54(35-45-37-67-50-15-9-8-14-49(45)50)60(77)70-53(33-43-26-29-65-30-27-43)58(75)69-52(59(76)72-55)32-41-18-23-47(24-19-41)82-39-44-12-6-3-7-13-44/h2-19,21-24,37,43,48,51-56,65,67H,20,25-36,38-39,64H2,1H3,(H,66,80)(H,68,78)(H,69,75)(H,70,77)(H,71,74)(H,72,76)/t48-,51-,52+,53+,54-,55+,56+/m1/s1
• InChIKey: NDVXHBSJCDZKAE-ONYKBSEPSA-N
• XLogP: 3.90
• TPSA: 276.44 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.34
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(3S,6S,9S,12R,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-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,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-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 166858080) is [(3S,6S,9S,12R,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-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,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-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,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-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 COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(OCc4ccccc4)cc3)NC(=O)[C@H](CC3CCNCC3)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](CCc3ccccc3)NC(=O)[C@@H]3C[C@@H](OC(=O)NCCN)CN3C2=O)cc1.

What is the InChIKey of [(3S,6S,9S,12R,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-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 NDVXHBSJCDZKAE-ONYKBSEPSA-N. The full InChI is InChI=1S/C63H74N10O10/c1-81-46-21-16-42(17-22-46)34-55-62(79)73-38-48(83-63(80)66-31-28-64)36-56(73)61(78)68-51(25-20-40-10-4-2-5-11-40)57(74)71-54(35-45-37-67-50-15-9-8-14-49(45)50)60(77)70-53(33-43-26-29-65-30-27-43)58(75)69-52(59(76)72-55)32-41-18-23-47(24-19-41)82-39-44-12-6-3-7-13-44/h2-19,21-24,37,43,48,51-56,65,67H,20,25-36,38-39,64H2,1H3,(H,66,80)(H,68,78)(H,69,75)(H,70,77)(H,71,74)(H,72,76)/t48-,51-,52+,53+,54-,55+,56+/m1/s1.

What are the key properties of [(3S,6S,9S,12R,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-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,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-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 1131.34 g/mol, XLogP of 3.90, 18 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S,9S,12R,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-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 166858080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).