(1R,10R,16R)-N-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontane-10-carboxamide

C33H53N11O15S3 — CID 139380031

About (1R,10R,16R)-N-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontane-10-carboxamide

(1R,10R,16R)-N-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontane-10-carboxamide (PubChem CID 139380031) has the molecular formula C33H53N11O15S3 and a molecular weight of 940.05 g/mol. Its IUPAC name is (1R,10R,16R)-N-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontane-10-carboxamide.

Molecular Properties

• Compound Name: (1R,10R,16R)-N-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontane-10-carboxamide
• PubChem CID: 139380031
• Molecular Formula: C33H53N11O15S3
• Molecular Weight: 940.05 g/mol
• Exact Mass: 939.29
• IUPAC Name: (1R,10R,16R)-N-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontane-10-carboxamide
• SMILES: NC(=O)COCC(=O)NCCOCCOCCOCCNC(=O)[C@@H]1CSCC(=O)NCC(=O)N[C@H]2CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CNC2=O)C(=O)NCC(=O)N1
• InChI: InChI=1S/C33H53N11O15S3/c34-23(45)14-59-15-29(51)35-1-3-56-5-7-58-8-6-57-4-2-36-31(53)20-16-60-19-30(52)39-12-27(49)44-21-17-61-62-18-22(33(55)41-13-28(50)42-20)43-26(48)11-38-24(46)9-37-25(47)10-40-32(21)54/h20-22H,1-19H2,(H2,34,45)(H,35,51)(H,36,53)(H,37,47)(H,38,46)(H,39,52)(H,40,54)(H,41,55)(H,42,50)(H,43,48)(H,44,49)/t20-,21-,22-/m0/s1
• InChIKey: MBTMVSFPLNKYIX-FKBYEOEOSA-N
• XLogP: -8.05
• TPSA: 371.01 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.05
LogP ≤ 5	-8.05
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,10R,16R)-N-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontane-10-carboxamide?

The IUPAC name of (1R,10R,16R)-N-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontane-10-carboxamide (CID 139380031) is (1R,10R,16R)-N-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontane-10-carboxamide.

What is the SMILES notation for (1R,10R,16R)-N-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontane-10-carboxamide?

The canonical SMILES for (1R,10R,16R)-N-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontane-10-carboxamide is NC(=O)COCC(=O)NCCOCCOCCOCCNC(=O)[C@@H]1CSCC(=O)NCC(=O)N[C@H]2CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CNC2=O)C(=O)NCC(=O)N1.

What is the InChIKey of (1R,10R,16R)-N-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontane-10-carboxamide?

The InChIKey is MBTMVSFPLNKYIX-FKBYEOEOSA-N. The full InChI is InChI=1S/C33H53N11O15S3/c34-23(45)14-59-15-29(51)35-1-3-56-5-7-58-8-6-57-4-2-36-31(53)20-16-60-19-30(52)39-12-27(49)44-21-17-61-62-18-22(33(55)41-13-28(50)42-20)43-26(48)11-38-24(46)9-37-25(47)10-40-32(21)54/h20-22H,1-19H2,(H2,34,45)(H,35,51)(H,36,53)(H,37,47)(H,38,46)(H,39,52)(H,40,54)(H,41,55)(H,42,50)(H,43,48)(H,44,49)/t20-,21-,22-/m0/s1.

What are the key properties of (1R,10R,16R)-N-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontane-10-carboxamide?

(1R,10R,16R)-N-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontane-10-carboxamide has a molecular weight of 940.05 g/mol, XLogP of -8.05, 17 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10R,16R)-N-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontane-10-carboxamide is sourced from PubChem (CID 139380031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).