(4R)-N-[13-hydroxy-6-oxo-1-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecan-5-yl]-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carboxamide;[8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[(4R)-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carbonyl]amino]tridecyl] 4-oxohexanoate

C104H142N14O16 — CID 159564073

About (4R)-N-[13-hydroxy-6-oxo-1-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecan-5-yl]-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carboxamide;[8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[(4R)-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carbonyl]amino]tridecyl] 4-oxohexanoate

(4R)-N-[13-hydroxy-6-oxo-1-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecan-5-yl]-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carboxamide;[8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[(4R)-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carbonyl]amino]tridecyl] 4-oxohexanoate (PubChem CID 159564073) has the molecular formula C104H142N14O16 and a molecular weight of 1844.36 g/mol. Its IUPAC name is (4R)-N-[13-hydroxy-6-oxo-1-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecan-5-yl]-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carboxamide;[8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[(4R)-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carbonyl]amino]tridecyl] 4-oxohexanoate.

Molecular Properties

• Compound Name: (4R)-N-[13-hydroxy-6-oxo-1-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecan-5-yl]-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carboxamide;[8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[(4R)-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carbonyl]amino]tridecyl] 4-oxohexanoate
• PubChem CID: 159564073
• Molecular Formula: C104H142N14O16
• Molecular Weight: 1844.36 g/mol
• Exact Mass: 1843.07
• IUPAC Name: (4R)-N-[13-hydroxy-6-oxo-1-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecan-5-yl]-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carboxamide;[8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[(4R)-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carbonyl]amino]tridecyl] 4-oxohexanoate
• SMILES: CCC(=O)CCCCC(=O)N1Cc2ccccc2-c2nnn(CCCCC(NC(=O)C3C[C@@H](N4CCCCC4=O)CN3C(=O)CC)C(=O)CCCCCCCO)c2-c2ccccc21.CCC(=O)CCCCC(=O)N1Cc2ccccc2-c2nnn(CCCCC(NC(=O)C3C[C@@H](N4CCCCC4=O)CN3C(=O)CC)C(=O)CCCCCCCOC(=O)CCC(=O)CC)c2-c2ccccc21
• InChI: InChI=1S/C55H75N7O9.C49H67N7O7/c1-4-41(63)23-12-16-29-51(68)60-37-39-22-11-13-24-43(39)53-54(44-25-14-15-27-46(44)60)62(58-57-53)34-20-17-26-45(48(65)28-10-8-7-9-21-35-71-52(69)32-31-42(64)5-2)56-55(70)47-36-40(38-61(47)49(66)6-3)59-33-19-18-30-50(59)67;1-3-37(58)21-10-14-27-46(62)54-33-35-20-9-11-22-38(35)47-48(39-23-12-13-25-41(39)54)56(52-51-47)30-18-15-24-40(43(59)26-8-6-5-7-19-31-57)50-49(63)42-32-36(34-55(42)44(60)4-2)53-29-17-16-28-45(53)61/h11,13-15,22,24-25,27,40,45,47H,4-10,12,16-21,23,26,28-38H2,1-3H3,(H,56,70);9,11-13,20,22-23,25,36,40,42,57H,3-8,10,14-19,21,24,26-34H2,1-2H3,(H,50,63)/t40-,45?,47?;36-,40?,42?/m11/s1
• InChIKey: MGZFSQLVUKIYNS-SZPGROSQSA-N
• XLogP: 15.20
• TPSA: 373.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 51
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1844.36
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[13-hydroxy-6-oxo-1-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecan-5-yl]-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carboxamide;[8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[(4R)-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carbonyl]amino]tridecyl] 4-oxohexanoate?

The IUPAC name of (4R)-N-[13-hydroxy-6-oxo-1-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecan-5-yl]-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carboxamide;[8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[(4R)-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carbonyl]amino]tridecyl] 4-oxohexanoate (CID 159564073) is (4R)-N-[13-hydroxy-6-oxo-1-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecan-5-yl]-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carboxamide;[8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[(4R)-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carbonyl]amino]tridecyl] 4-oxohexanoate.

What is the SMILES notation for (4R)-N-[13-hydroxy-6-oxo-1-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecan-5-yl]-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carboxamide;[8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[(4R)-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carbonyl]amino]tridecyl] 4-oxohexanoate?

The canonical SMILES for (4R)-N-[13-hydroxy-6-oxo-1-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecan-5-yl]-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carboxamide;[8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[(4R)-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carbonyl]amino]tridecyl] 4-oxohexanoate is CCC(=O)CCCCC(=O)N1Cc2ccccc2-c2nnn(CCCCC(NC(=O)C3C[C@@H](N4CCCCC4=O)CN3C(=O)CC)C(=O)CCCCCCCO)c2-c2ccccc21.CCC(=O)CCCCC(=O)N1Cc2ccccc2-c2nnn(CCCCC(NC(=O)C3C[C@@H](N4CCCCC4=O)CN3C(=O)CC)C(=O)CCCCCCCOC(=O)CCC(=O)CC)c2-c2ccccc21.

What is the InChIKey of (4R)-N-[13-hydroxy-6-oxo-1-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecan-5-yl]-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carboxamide;[8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[(4R)-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carbonyl]amino]tridecyl] 4-oxohexanoate?

The InChIKey is MGZFSQLVUKIYNS-SZPGROSQSA-N. The full InChI is InChI=1S/C55H75N7O9.C49H67N7O7/c1-4-41(63)23-12-16-29-51(68)60-37-39-22-11-13-24-43(39)53-54(44-25-14-15-27-46(44)60)62(58-57-53)34-20-17-26-45(48(65)28-10-8-7-9-21-35-71-52(69)32-31-42(64)5-2)56-55(70)47-36-40(38-61(47)49(66)6-3)59-33-19-18-30-50(59)67;1-3-37(58)21-10-14-27-46(62)54-33-35-20-9-11-22-38(35)47-48(39-23-12-13-25-41(39)54)56(52-51-47)30-18-15-24-40(43(59)26-8-6-5-7-19-31-57)50-49(63)42-32-36(34-55(42)44(60)4-2)53-29-17-16-28-45(53)61/h11,13-15,22,24-25,27,40,45,47H,4-10,12,16-21,23,26,28-38H2,1-3H3,(H,56,70);9,11-13,20,22-23,25,36,40,42,57H,3-8,10,14-19,21,24,26-34H2,1-2H3,(H,50,63)/t40-,45?,47?;36-,40?,42?/m11/s1.

What are the key properties of (4R)-N-[13-hydroxy-6-oxo-1-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecan-5-yl]-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carboxamide;[8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[(4R)-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carbonyl]amino]tridecyl] 4-oxohexanoate?

(4R)-N-[13-hydroxy-6-oxo-1-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecan-5-yl]-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carboxamide;[8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[(4R)-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carbonyl]amino]tridecyl] 4-oxohexanoate has a molecular weight of 1844.36 g/mol, XLogP of 15.20, 51 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[13-hydroxy-6-oxo-1-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]tridecan-5-yl]-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carboxamide;[8-oxo-13-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]-9-[[(4R)-4-(2-oxopiperidin-1-yl)-1-propanoylpyrrolidine-2-carbonyl]amino]tridecyl] 4-oxohexanoate is sourced from PubChem (CID 159564073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).