2-[(3S,12S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2S)-2-hydroxypropyl]-2,5,8,11,14,17,20,23-octaoxo-18-[(2-sulfanyl-1H-indol-3-yl)methyl]-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide

C37H52N10O10S — CID 129181451

About 2-[(3S,12S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2S)-2-hydroxypropyl]-2,5,8,11,14,17,20,23-octaoxo-18-[(2-sulfanyl-1H-indol-3-yl)methyl]-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide

2-[(3S,12S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2S)-2-hydroxypropyl]-2,5,8,11,14,17,20,23-octaoxo-18-[(2-sulfanyl-1H-indol-3-yl)methyl]-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide (PubChem CID 129181451) has the molecular formula C37H52N10O10S and a molecular weight of 828.95 g/mol. Its IUPAC name is 2-[(3S,12S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2S)-2-hydroxypropyl]-2,5,8,11,14,17,20,23-octaoxo-18-[(2-sulfanyl-1H-indol-3-yl)methyl]-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,12S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2S)-2-hydroxypropyl]-2,5,8,11,14,17,20,23-octaoxo-18-[(2-sulfanyl-1H-indol-3-yl)methyl]-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide
• PubChem CID: 129181451
• Molecular Formula: C37H52N10O10S
• Molecular Weight: 828.95 g/mol
• Exact Mass: 828.36
• IUPAC Name: 2-[(3S,12S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2S)-2-hydroxypropyl]-2,5,8,11,14,17,20,23-octaoxo-18-[(2-sulfanyl-1H-indol-3-yl)methyl]-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)C(Cc2c(S)[nH]c3ccccc23)NC(=O)[C@H](C[C@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC1=O
• InChI: InChI=1S/C37H52N10O10S/c1-4-18(2)31-35(56)41-15-28(50)39-16-29(51)42-25(14-27(38)49)37(57)47-11-7-10-26(47)34(55)44-23(12-19(3)48)33(54)43-24(32(53)40-17-30(52)46-31)13-21-20-8-5-6-9-22(20)45-36(21)58/h5-6,8-9,18-19,23-26,31,45,48,58H,4,7,10-17H2,1-3H3,(H2,38,49)(H,39,50)(H,40,53)(H,41,56)(H,42,51)(H,43,54)(H,44,55)(H,46,52)/t18-,19-,23-,24?,25-,26-,31-/m0/s1
• InChIKey: XBXQNUYKIVLNRP-RMXAFXOASA-N
• XLogP: -3.02
• TPSA: 303.12 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.95
LogP ≤ 5	-3.02
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,12S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2S)-2-hydroxypropyl]-2,5,8,11,14,17,20,23-octaoxo-18-[(2-sulfanyl-1H-indol-3-yl)methyl]-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide?

The IUPAC name of 2-[(3S,12S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2S)-2-hydroxypropyl]-2,5,8,11,14,17,20,23-octaoxo-18-[(2-sulfanyl-1H-indol-3-yl)methyl]-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide (CID 129181451) is 2-[(3S,12S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2S)-2-hydroxypropyl]-2,5,8,11,14,17,20,23-octaoxo-18-[(2-sulfanyl-1H-indol-3-yl)methyl]-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide.

What is the SMILES notation for 2-[(3S,12S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2S)-2-hydroxypropyl]-2,5,8,11,14,17,20,23-octaoxo-18-[(2-sulfanyl-1H-indol-3-yl)methyl]-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide?

The canonical SMILES for 2-[(3S,12S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2S)-2-hydroxypropyl]-2,5,8,11,14,17,20,23-octaoxo-18-[(2-sulfanyl-1H-indol-3-yl)methyl]-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)C(Cc2c(S)[nH]c3ccccc23)NC(=O)[C@H](C[C@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC1=O.

What is the InChIKey of 2-[(3S,12S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2S)-2-hydroxypropyl]-2,5,8,11,14,17,20,23-octaoxo-18-[(2-sulfanyl-1H-indol-3-yl)methyl]-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide?

The InChIKey is XBXQNUYKIVLNRP-RMXAFXOASA-N. The full InChI is InChI=1S/C37H52N10O10S/c1-4-18(2)31-35(56)41-15-28(50)39-16-29(51)42-25(14-27(38)49)37(57)47-11-7-10-26(47)34(55)44-23(12-19(3)48)33(54)43-24(32(53)40-17-30(52)46-31)13-21-20-8-5-6-9-22(20)45-36(21)58/h5-6,8-9,18-19,23-26,31,45,48,58H,4,7,10-17H2,1-3H3,(H2,38,49)(H,39,50)(H,40,53)(H,41,56)(H,42,51)(H,43,54)(H,44,55)(H,46,52)/t18-,19-,23-,24?,25-,26-,31-/m0/s1.

What are the key properties of 2-[(3S,12S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2S)-2-hydroxypropyl]-2,5,8,11,14,17,20,23-octaoxo-18-[(2-sulfanyl-1H-indol-3-yl)methyl]-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide?

2-[(3S,12S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2S)-2-hydroxypropyl]-2,5,8,11,14,17,20,23-octaoxo-18-[(2-sulfanyl-1H-indol-3-yl)methyl]-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide has a molecular weight of 828.95 g/mol, XLogP of -3.02, 8 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,12S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2S)-2-hydroxypropyl]-2,5,8,11,14,17,20,23-octaoxo-18-[(2-sulfanyl-1H-indol-3-yl)methyl]-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide is sourced from PubChem (CID 129181451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).