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

C₄₄H₆₈N₈O₁₂ — CID 46896925

About (2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-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)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide (PubChem CID 46896925) has the molecular formula C₄₄H₆₈N₈O₁₂ and a molecular weight of 901.07 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-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)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
• PubChem CID: 46896925
• Molecular Formula: C₄₄H₆₈N₈O₁₂
• Molecular Weight: 901.07 g/mol
• Exact Mass: 900.50
• IUPAC Name: (2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)C(CCC2O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(C)=O)[C@@H](C)OC1=O
• InChI: InChI=1S/C44H68N8O12/c1-10-23(5)35-44(63)64-25(7)36(50-38(57)29(46-26(8)53)16-18-33(45)55)41(60)48-31(20-22(3)4)39(58)47-30-17-19-34(56)52(42(30)61)37(24(6)11-2)43(62)51(9)32(40(59)49-35)21-27-12-14-28(54)15-13-27/h12-15,22-25,29-32,34-37,54,56H,10-11,16-21H2,1-9H3,(H2,45,55)(H,46,53)(H,47,58)(H,48,60)(H,49,59)(H,50,57)/t23-,24-,25+,29-,30?,31-,32-,34?,35-,36-,37-/m0/s1
• InChIKey: GOANBQIMNXSJLP-HALCXBGASA-N
• XLogP: -0.14
• TPSA: 295.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.07
LogP ≤ 5	-0.14
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)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-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)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide (CID 46896925) is (2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-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)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-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)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)C(CCC2O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(C)=O)[C@@H](C)OC1=O.

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

The InChIKey is GOANBQIMNXSJLP-HALCXBGASA-N. The full InChI is InChI=1S/C44H68N8O12/c1-10-23(5)35-44(63)64-25(7)36(50-38(57)29(46-26(8)53)16-18-33(45)55)41(60)48-31(20-22(3)4)39(58)47-30-17-19-34(56)52(42(30)61)37(24(6)11-2)43(62)51(9)32(40(59)49-35)21-27-12-14-28(54)15-13-27/h12-15,22-25,29-32,34-37,54,56H,10-11,16-21H2,1-9H3,(H2,45,55)(H,46,53)(H,47,58)(H,48,60)(H,49,59)(H,50,57)/t23-,24-,25+,29-,30?,31-,32-,34?,35-,36-,37-/m0/s1.

What are the key properties of (2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-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)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide has a molecular weight of 901.07 g/mol, XLogP of -0.14, 14 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)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide is sourced from PubChem (CID 46896925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 46896925 — identifiers, structure, computed properties (public domain)

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