(2S)-N-[(2S,5S,8S,11R,12R,15R,18R,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-2-[(1R)-1-hydroxyethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanediamide

C56H79N9O17 — CID 162909396

About (2S)-N-[(2S,5S,8S,11R,12R,15R,18R,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-2-[(1R)-1-hydroxyethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanediamide

(2S)-N-[(2S,5S,8S,11R,12R,15R,18R,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-2-[(1R)-1-hydroxyethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanediamide (PubChem CID 162909396) has the molecular formula C56H79N9O17 and a molecular weight of 1150.29 g/mol. Its IUPAC name is (2S)-N-[(2S,5S,8S,11R,12R,15R,18R,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-2-[(1R)-1-hydroxyethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,5S,8S,11R,12R,15R,18R,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-2-[(1R)-1-hydroxyethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanediamide
• PubChem CID: 162909396
• Molecular Formula: C56H79N9O17
• Molecular Weight: 1150.29 g/mol
• Exact Mass: 1149.56
• IUPAC Name: (2S)-N-[(2S,5S,8S,11R,12R,15R,18R,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-2-[(1R)-1-hydroxyethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanediamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)N2C(=O)[C@@H](CC[C@H]2O)NC(=O)[C@@H](C[C@@H]2C=C[C@H](O)CC2)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](O)Cc2ccc(O)cc2)[C@@H](C)O)[C@@H](C)OC1=O
• InChI: InChI=1S/C56H79N9O17/c1-7-28(2)44-56(81)82-31(5)46(63-48(73)37(21-23-42(57)71)58-52(77)45(29(3)66)62-51(76)41(70)27-34-15-19-36(69)20-16-34)53(78)60-39(25-33-13-17-35(68)18-14-33)49(74)59-38-22-24-43(72)65(54(38)79)47(30(4)67)55(80)64(6)40(50(75)61-44)26-32-11-9-8-10-12-32/h8-13,15-17,19-20,28-31,33,35,37-41,43-47,66-70,72H,7,14,18,21-27H2,1-6H3,(H2,57,71)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,73)/t28-,29+,30+,31+,33+,35-,37-,38+,39+,40-,41+,43+,44-,45-,46+,47-/m0/s1
• InChIKey: TUPDMLYCDOSVAR-KMBOULCASA-N
• XLogP: -2.68
• TPSA: 405.99 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.29
LogP ≤ 5	-2.68
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,5S,8S,11R,12R,15R,18R,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-2-[(1R)-1-hydroxyethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S,5S,8S,11R,12R,15R,18R,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-2-[(1R)-1-hydroxyethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanediamide (CID 162909396) is (2S)-N-[(2S,5S,8S,11R,12R,15R,18R,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-2-[(1R)-1-hydroxyethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S,5S,8S,11R,12R,15R,18R,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-2-[(1R)-1-hydroxyethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S,5S,8S,11R,12R,15R,18R,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-2-[(1R)-1-hydroxyethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanediamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)N2C(=O)[C@@H](CC[C@H]2O)NC(=O)[C@@H](C[C@@H]2C=C[C@H](O)CC2)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](O)Cc2ccc(O)cc2)[C@@H](C)O)[C@@H](C)OC1=O.

What is the InChIKey of (2S)-N-[(2S,5S,8S,11R,12R,15R,18R,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-2-[(1R)-1-hydroxyethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanediamide?

The InChIKey is TUPDMLYCDOSVAR-KMBOULCASA-N. The full InChI is InChI=1S/C56H79N9O17/c1-7-28(2)44-56(81)82-31(5)46(63-48(73)37(21-23-42(57)71)58-52(77)45(29(3)66)62-51(76)41(70)27-34-15-19-36(69)20-16-34)53(78)60-39(25-33-13-17-35(68)18-14-33)49(74)59-38-22-24-43(72)65(54(38)79)47(30(4)67)55(80)64(6)40(50(75)61-44)26-32-11-9-8-10-12-32/h8-13,15-17,19-20,28-31,33,35,37-41,43-47,66-70,72H,7,14,18,21-27H2,1-6H3,(H2,57,71)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,73)/t28-,29+,30+,31+,33+,35-,37-,38+,39+,40-,41+,43+,44-,45-,46+,47-/m0/s1.

What are the key properties of (2S)-N-[(2S,5S,8S,11R,12R,15R,18R,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-2-[(1R)-1-hydroxyethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanediamide?

(2S)-N-[(2S,5S,8S,11R,12R,15R,18R,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-2-[(1R)-1-hydroxyethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanediamide has a molecular weight of 1150.29 g/mol, XLogP of -2.68, 19 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,5S,8S,11R,12R,15R,18R,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-2-[(1R)-1-hydroxyethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanediamide is sourced from PubChem (CID 162909396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).