(2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-(cyclohexa-2,4-dien-1-ylmethyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide

C46H66N8O12 — CID 89117578

About (2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-(cyclohexa-2,4-dien-1-ylmethyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide

(2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-(cyclohexa-2,4-dien-1-ylmethyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide (PubChem CID 89117578) has the molecular formula C46H66N8O12 and a molecular weight of 923.08 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-(cyclohexa-2,4-dien-1-ylmethyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-(cyclohexa-2,4-dien-1-ylmethyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
• PubChem CID: 89117578
• Molecular Formula: C46H66N8O12
• Molecular Weight: 923.08 g/mol
• Exact Mass: 922.48
• IUPAC Name: (2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-(cyclohexa-2,4-dien-1-ylmethyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
• SMILES: CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](CC2C=CC=CC2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C
• InChI: InChI=1S/C46H66N8O12/c1-24(2)21-33-41(60)49-32-18-20-37(58)54(44(32)63)35(23-28-11-9-8-10-12-28)45(64)53(7)34(22-29-13-15-30(56)16-14-29)42(61)51-38(25(3)4)46(65)66-26(5)39(43(62)50-33)52-40(59)31(48-27(6)55)17-19-36(47)57/h8-11,13-16,24-26,28,31-35,37-39,56,58H,12,17-23H2,1-7H3,(H2,47,57)(H,48,55)(H,49,60)(H,50,62)(H,51,61)(H,52,59)/t26-,28?,31+,32+,33+,34+,35+,37-,38+,39+/m1/s1
• InChIKey: HMYDINGTLKMYNT-MTPAUIEXSA-N
• XLogP: -0.05
• TPSA: 295.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.08
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-(cyclohexa-2,4-dien-1-ylmethyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide?

The IUPAC name of (2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-(cyclohexa-2,4-dien-1-ylmethyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide (CID 89117578) is (2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-(cyclohexa-2,4-dien-1-ylmethyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-(cyclohexa-2,4-dien-1-ylmethyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide?

The canonical SMILES for (2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-(cyclohexa-2,4-dien-1-ylmethyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide is CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](CC2C=CC=CC2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C.

What is the InChIKey of (2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-(cyclohexa-2,4-dien-1-ylmethyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide?

The InChIKey is HMYDINGTLKMYNT-MTPAUIEXSA-N. The full InChI is InChI=1S/C46H66N8O12/c1-24(2)21-33-41(60)49-32-18-20-37(58)54(44(32)63)35(23-28-11-9-8-10-12-28)45(64)53(7)34(22-29-13-15-30(56)16-14-29)42(61)51-38(25(3)4)46(65)66-26(5)39(43(62)50-33)52-40(59)31(48-27(6)55)17-19-36(47)57/h8-11,13-16,24-26,28,31-35,37-39,56,58H,12,17-23H2,1-7H3,(H2,47,57)(H,48,55)(H,49,60)(H,50,62)(H,51,61)(H,52,59)/t26-,28?,31+,32+,33+,34+,35+,37-,38+,39+/m1/s1.

What are the key properties of (2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-(cyclohexa-2,4-dien-1-ylmethyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide?

(2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-(cyclohexa-2,4-dien-1-ylmethyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide has a molecular weight of 923.08 g/mol, XLogP of -0.05, 13 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-(cyclohexa-2,4-dien-1-ylmethyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide is sourced from PubChem (CID 89117578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).