N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-3-[2-[2-[2-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide

C40H56N6O9 — CID 176870238

About N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-3-[2-[2-[2-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide

N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-3-[2-[2-[2-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 176870238) has the molecular formula C40H56N6O9 and a molecular weight of 764.92 g/mol. Its IUPAC name is N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-3-[2-[2-[2-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide.

Molecular Properties

• Compound Name: N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-3-[2-[2-[2-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide
• PubChem CID: 176870238
• Molecular Formula: C40H56N6O9
• Molecular Weight: 764.92 g/mol
• Exact Mass: 764.41
• IUPAC Name: N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-3-[2-[2-[2-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide
• SMILES: CCC(=O)N1Cc2ccccc2-c2c(nnn2CCOCCOCCOCCOCCC(=O)NCCCCCC(=O)N2C[C@H](O)C[C@H]2CO)-c2ccccc21
• InChI: InChI=1S/C40H56N6O9/c1-2-37(50)45-27-30-10-5-6-11-33(30)40-39(34-12-7-8-13-35(34)45)42-43-46(40)17-19-53-21-23-55-25-24-54-22-20-52-18-15-36(49)41-16-9-3-4-14-38(51)44-28-32(48)26-31(44)29-47/h5-8,10-13,31-32,47-48H,2-4,9,14-29H2,1H3,(H,41,49)/t31-,32+/m0/s1
• InChIKey: JGQQXCNYGFQQLG-AJQTZOPKSA-N
• XLogP: 2.96
• TPSA: 177.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.92
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-3-[2-[2-[2-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The IUPAC name of N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-3-[2-[2-[2-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide (CID 176870238) is N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-3-[2-[2-[2-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide.

What is the SMILES notation for N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-3-[2-[2-[2-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The canonical SMILES for N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-3-[2-[2-[2-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide is CCC(=O)N1Cc2ccccc2-c2c(nnn2CCOCCOCCOCCOCCC(=O)NCCCCCC(=O)N2C[C@H](O)C[C@H]2CO)-c2ccccc21.

What is the InChIKey of N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-3-[2-[2-[2-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The InChIKey is JGQQXCNYGFQQLG-AJQTZOPKSA-N. The full InChI is InChI=1S/C40H56N6O9/c1-2-37(50)45-27-30-10-5-6-11-33(30)40-39(34-12-7-8-13-35(34)45)42-43-46(40)17-19-53-21-23-55-25-24-54-22-20-52-18-15-36(49)41-16-9-3-4-14-38(51)44-28-32(48)26-31(44)29-47/h5-8,10-13,31-32,47-48H,2-4,9,14-29H2,1H3,(H,41,49)/t31-,32+/m0/s1.

What are the key properties of N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-3-[2-[2-[2-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-3-[2-[2-[2-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 764.92 g/mol, XLogP of 2.96, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-3-[2-[2-[2-[2-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 176870238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).