N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-(3-hydroxypropoxy)propanamide;2-azidoethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[4-[2-(3-hydroxypropoxy)ethylamino]-4-oxobutanoyl]-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]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[7-(3-hydroxypropoxy)-4-oxoheptanoyl]-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]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate

C121H169N17O21 — CID 159875787

About N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-(3-hydroxypropoxy)propanamide;2-azidoethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[4-[2-(3-hydroxypropoxy)ethylamino]-4-oxobutanoyl]-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]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[7-(3-hydroxypropoxy)-4-oxoheptanoyl]-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]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate

N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-(3-hydroxypropoxy)propanamide;2-azidoethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[4-[2-(3-hydroxypropoxy)ethylamino]-4-oxobutanoyl]-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]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[7-(3-hydroxypropoxy)-4-oxoheptanoyl]-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]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate (PubChem CID 159875787) has the molecular formula C121H169N17O21 and a molecular weight of 2197.78 g/mol. Its IUPAC name is N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-(3-hydroxypropoxy)propanamide;2-azidoethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[4-[2-(3-hydroxypropoxy)ethylamino]-4-oxobutanoyl]-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]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[7-(3-hydroxypropoxy)-4-oxoheptanoyl]-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]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate.

Molecular Properties

• Compound Name: N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-(3-hydroxypropoxy)propanamide;2-azidoethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[4-[2-(3-hydroxypropoxy)ethylamino]-4-oxobutanoyl]-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]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[7-(3-hydroxypropoxy)-4-oxoheptanoyl]-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]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate
• PubChem CID: 159875787
• Molecular Formula: C121H169N17O21
• Molecular Weight: 2197.78 g/mol
• Exact Mass: 2196.27
• IUPAC Name: N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-(3-hydroxypropoxy)propanamide;2-azidoethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[4-[2-(3-hydroxypropoxy)ethylamino]-4-oxobutanoyl]-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]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[7-(3-hydroxypropoxy)-4-oxoheptanoyl]-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]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate
• SMILES: CC(C)NC(CCCCCC(=O)OCCN=[N+]=[N-])C(=O)C(C)C.CC(C)NC(CCCCCC(=O)OCCn1nnc2c1-c1ccccc1CN(C(=O)CCC(=O)CCCOCCCO)c1ccccc1-2)C(=O)C(C)C.CC(C)NC(CCCCCC(=O)OCCn1nnc2c1-c1ccccc1N(C(=O)CCC(=O)NCCOCCCO)Cc1ccccc1-2)C(=O)C(C)C.O=C(CCOCCCO)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21
• InChI: InChI=1S/C41H57N5O7.C40H56N6O7.C24H26N2O4.C16H30N4O3/c1-29(2)41(51)35(42-30(3)4)18-6-5-7-20-38(50)53-27-23-46-40-33-16-9-8-14-31(33)28-45(36-19-11-10-17-34(36)39(40)43-44-46)37(49)22-21-32(48)15-12-25-52-26-13-24-47;1-28(2)40(51)33(42-29(3)4)16-6-5-7-18-37(50)53-26-22-46-39-32-15-10-11-17-34(32)45(27-30-13-8-9-14-31(30)38(39)43-44-46)36(49)20-19-35(48)41-21-25-52-24-12-23-47;27-15-5-16-30-17-13-23(28)25-14-12-24(29)26-18-21-8-2-1-6-19(21)10-11-20-7-3-4-9-22(20)26;1-12(2)16(22)14(19-13(3)4)8-6-5-7-9-15(21)23-11-10-18-20-17/h8-11,14,16-17,19,29-30,35,42,47H,5-7,12-13,15,18,20-28H2,1-4H3;8-11,13-15,17,28-29,33,42,47H,5-7,12,16,18-27H2,1-4H3,(H,41,48);1-4,6-9,27H,5,12-18H2,(H,25,28);12-14,19H,5-11H2,1-4H3
• InChIKey: NSWULTXJCAWMNR-UHFFFAOYSA-N
• XLogP: 16.52
• TPSA: 500.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 67
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2197.78
LogP ≤ 5	16.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-(3-hydroxypropoxy)propanamide;2-azidoethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[4-[2-(3-hydroxypropoxy)ethylamino]-4-oxobutanoyl]-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]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[7-(3-hydroxypropoxy)-4-oxoheptanoyl]-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]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate?

The IUPAC name of N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-(3-hydroxypropoxy)propanamide;2-azidoethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[4-[2-(3-hydroxypropoxy)ethylamino]-4-oxobutanoyl]-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]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[7-(3-hydroxypropoxy)-4-oxoheptanoyl]-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]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate (CID 159875787) is N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-(3-hydroxypropoxy)propanamide;2-azidoethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[4-[2-(3-hydroxypropoxy)ethylamino]-4-oxobutanoyl]-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]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[7-(3-hydroxypropoxy)-4-oxoheptanoyl]-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]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate.

What is the SMILES notation for N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-(3-hydroxypropoxy)propanamide;2-azidoethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[4-[2-(3-hydroxypropoxy)ethylamino]-4-oxobutanoyl]-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]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[7-(3-hydroxypropoxy)-4-oxoheptanoyl]-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]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate?

The canonical SMILES for N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-(3-hydroxypropoxy)propanamide;2-azidoethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[4-[2-(3-hydroxypropoxy)ethylamino]-4-oxobutanoyl]-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]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[7-(3-hydroxypropoxy)-4-oxoheptanoyl]-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]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate is CC(C)NC(CCCCCC(=O)OCCN=[N+]=[N-])C(=O)C(C)C.CC(C)NC(CCCCCC(=O)OCCn1nnc2c1-c1ccccc1CN(C(=O)CCC(=O)CCCOCCCO)c1ccccc1-2)C(=O)C(C)C.CC(C)NC(CCCCCC(=O)OCCn1nnc2c1-c1ccccc1N(C(=O)CCC(=O)NCCOCCCO)Cc1ccccc1-2)C(=O)C(C)C.O=C(CCOCCCO)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.

What is the InChIKey of N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-(3-hydroxypropoxy)propanamide;2-azidoethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[4-[2-(3-hydroxypropoxy)ethylamino]-4-oxobutanoyl]-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]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[7-(3-hydroxypropoxy)-4-oxoheptanoyl]-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]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate?

The InChIKey is NSWULTXJCAWMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57N5O7.C40H56N6O7.C24H26N2O4.C16H30N4O3/c1-29(2)41(51)35(42-30(3)4)18-6-5-7-20-38(50)53-27-23-46-40-33-16-9-8-14-31(33)28-45(36-19-11-10-17-34(36)39(40)43-44-46)37(49)22-21-32(48)15-12-25-52-26-13-24-47;1-28(2)40(51)33(42-29(3)4)16-6-5-7-18-37(50)53-26-22-46-39-32-15-10-11-17-34(32)45(27-30-13-8-9-14-31(30)38(39)43-44-46)36(49)20-19-35(48)41-21-25-52-24-12-23-47;27-15-5-16-30-17-13-23(28)25-14-12-24(29)26-18-21-8-2-1-6-19(21)10-11-20-7-3-4-9-22(20)26;1-12(2)16(22)14(19-13(3)4)8-6-5-7-9-15(21)23-11-10-18-20-17/h8-11,14,16-17,19,29-30,35,42,47H,5-7,12-13,15,18,20-28H2,1-4H3;8-11,13-15,17,28-29,33,42,47H,5-7,12,16,18-27H2,1-4H3,(H,41,48);1-4,6-9,27H,5,12-18H2,(H,25,28);12-14,19H,5-11H2,1-4H3.

What are the key properties of N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-(3-hydroxypropoxy)propanamide;2-azidoethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[4-[2-(3-hydroxypropoxy)ethylamino]-4-oxobutanoyl]-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]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[7-(3-hydroxypropoxy)-4-oxoheptanoyl]-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]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate?

N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-(3-hydroxypropoxy)propanamide;2-azidoethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[4-[2-(3-hydroxypropoxy)ethylamino]-4-oxobutanoyl]-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]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[7-(3-hydroxypropoxy)-4-oxoheptanoyl]-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]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate has a molecular weight of 2197.78 g/mol, XLogP of 16.52, 67 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-(3-hydroxypropoxy)propanamide;2-azidoethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[4-[2-(3-hydroxypropoxy)ethylamino]-4-oxobutanoyl]-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]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate;2-[13-[7-(3-hydroxypropoxy)-4-oxoheptanoyl]-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]ethyl 9-methyl-8-oxo-7-(propan-2-ylamino)decanoate is sourced from PubChem (CID 159875787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).