3-(12,14-dioxo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19,21,23-nonaen-7-yl)propanoic acid;N-[3-(12,14-dioxo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19,21,23-nonaen-3-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide;3-(pyridin-2-ylmethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1,4,6,8,10,15,19,21,23-nonaen-12-one;3-(pyridin-2-ylmethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19,21,23-nonaen-14-one

C112H90N12O11S — CID 160926001

About 3-(12,14-dioxo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19,21,23-nonaen-7-yl)propanoic acid;N-[3-(12,14-dioxo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19,21,23-nonaen-3-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide;3-(pyridin-2-ylmethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1,4,6,8,10,15,19,21,23-nonaen-12-one;3-(pyridin-2-ylmethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19,21,23-nonaen-14-one

3-(12,14-dioxo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19,21,23-nonaen-7-yl)propanoic acid;N-[3-(12,14-dioxo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19,21,23-nonaen-3-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide;3-(pyridin-2-ylmethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1,4,6,8,10,15,19,21,23-nonaen-12-one;3-(pyridin-2-ylmethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19,21,23-nonaen-14-one (PubChem CID 160926001) has the molecular formula C112H90N12O11S and a molecular weight of 1812.09 g/mol. Its IUPAC name is 3-(12,14-dioxo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19,21,23-nonaen-7-yl)propanoic acid;N-[3-(12,14-dioxo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19,21,23-nonaen-3-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide;3-(pyridin-2-ylmethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1,4,6,8,10,15,19,21,23-nonaen-12-one;3-(pyridin-2-ylmethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19,21,23-nonaen-14-one.

Molecular Properties

• Compound Name: 3-(12,14-dioxo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19,21,23-nonaen-7-yl)propanoic acid;N-[3-(12,14-dioxo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19,21,23-nonaen-3-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide;3-(pyridin-2-ylmethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1,4,6,8,10,15,19,21,23-nonaen-12-one;3-(pyridin-2-ylmethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19,21,23-nonaen-14-one
• PubChem CID: 160926001
• Molecular Formula: C112H90N12O11S
• Molecular Weight: 1812.09 g/mol
• Exact Mass: 1810.66
• IUPAC Name: 3-(12,14-dioxo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19,21,23-nonaen-7-yl)propanoic acid;N-[3-(12,14-dioxo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19,21,23-nonaen-3-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide;3-(pyridin-2-ylmethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1,4,6,8,10,15,19,21,23-nonaen-12-one;3-(pyridin-2-ylmethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19,21,23-nonaen-14-one
• SMILES: CS(=O)(=O)N1CCCC1C(=O)NCCCn1c2ccccc2c2c3c(c4c(c21)-c1ccccc1CC4)C(=O)NC3=O.O=C(O)CCc1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCc1ccccc1-4.O=C1NCc2c1c1c(c3c2c2ccccc2n3Cc2ccccn2)-c2ccccc2CC1.O=C1NCc2c3c(c4c(c21)c1ccccc1n4Cc1ccccn1)-c1ccccc1CC3
• InChI: InChI=1S/C31H30N4O5S.2C28H21N3O.C25H18N2O4/c1-41(39,40)35-17-6-12-23(35)29(36)32-15-7-16-34-22-11-5-4-10-20(22)25-27-26(30(37)33-31(27)38)21-14-13-18-8-2-3-9-19(18)24(21)28(25)34;32-28-26-22(15-30-28)20-13-12-17-7-1-2-9-19(17)24(20)27-25(26)21-10-3-4-11-23(21)31(27)16-18-8-5-6-14-29-18;32-28-26-21-13-12-17-7-1-2-9-19(17)24(21)27-25(22(26)15-30-28)20-10-3-4-11-23(20)31(27)16-18-8-5-6-14-29-18;28-18(29)10-6-12-5-9-17-16(11-12)20-22-21(24(30)27-25(22)31)15-8-7-13-3-1-2-4-14(13)19(15)23(20)26-17/h2-5,8-11,23H,6-7,12-17H2,1H3,(H,32,36)(H,33,37,38);2*1-11,14H,12-13,15-16H2,(H,30,32);1-5,9,11,26H,6-8,10H2,(H,28,29)(H,27,30,31)
• InChIKey: SSQKVSZCPYIUNO-UHFFFAOYSA-N
• XLogP: 17.86
• TPSA: 310.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1812.09
LogP ≤ 5	17.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(12,14-dioxo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19,21,23-nonaen-7-yl)propanoic acid;N-[3-(12,14-dioxo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19,21,23-nonaen-3-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide;3-(pyridin-2-ylmethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1,4,6,8,10,15,19,21,23-nonaen-12-one;3-(pyridin-2-ylmethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19,21,23-nonaen-14-one?

The IUPAC name of 3-(12,14-dioxo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19,21,23-nonaen-7-yl)propanoic acid;N-[3-(12,14-dioxo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19,21,23-nonaen-3-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide;3-(pyridin-2-ylmethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1,4,6,8,10,15,19,21,23-nonaen-12-one;3-(pyridin-2-ylmethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19,21,23-nonaen-14-one (CID 160926001) is 3-(12,14-dioxo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19,21,23-nonaen-7-yl)propanoic acid;N-[3-(12,14-dioxo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19,21,23-nonaen-3-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide;3-(pyridin-2-ylmethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1,4,6,8,10,15,19,21,23-nonaen-12-one;3-(pyridin-2-ylmethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19,21,23-nonaen-14-one.

What is the SMILES notation for 3-(12,14-dioxo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19,21,23-nonaen-7-yl)propanoic acid;N-[3-(12,14-dioxo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19,21,23-nonaen-3-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide;3-(pyridin-2-ylmethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1,4,6,8,10,15,19,21,23-nonaen-12-one;3-(pyridin-2-ylmethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19,21,23-nonaen-14-one?

The canonical SMILES for 3-(12,14-dioxo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19,21,23-nonaen-7-yl)propanoic acid;N-[3-(12,14-dioxo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19,21,23-nonaen-3-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide;3-(pyridin-2-ylmethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1,4,6,8,10,15,19,21,23-nonaen-12-one;3-(pyridin-2-ylmethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19,21,23-nonaen-14-one is CS(=O)(=O)N1CCCC1C(=O)NCCCn1c2ccccc2c2c3c(c4c(c21)-c1ccccc1CC4)C(=O)NC3=O.O=C(O)CCc1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCc1ccccc1-4.O=C1NCc2c1c1c(c3c2c2ccccc2n3Cc2ccccn2)-c2ccccc2CC1.O=C1NCc2c3c(c4c(c21)c1ccccc1n4Cc1ccccn1)-c1ccccc1CC3.

What is the InChIKey of 3-(12,14-dioxo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19,21,23-nonaen-7-yl)propanoic acid;N-[3-(12,14-dioxo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19,21,23-nonaen-3-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide;3-(pyridin-2-ylmethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1,4,6,8,10,15,19,21,23-nonaen-12-one;3-(pyridin-2-ylmethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19,21,23-nonaen-14-one?

The InChIKey is SSQKVSZCPYIUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O5S.2C28H21N3O.C25H18N2O4/c1-41(39,40)35-17-6-12-23(35)29(36)32-15-7-16-34-22-11-5-4-10-20(22)25-27-26(30(37)33-31(27)38)21-14-13-18-8-2-3-9-19(18)24(21)28(25)34;32-28-26-22(15-30-28)20-13-12-17-7-1-2-9-19(17)24(20)27-25(26)21-10-3-4-11-23(21)31(27)16-18-8-5-6-14-29-18;32-28-26-21-13-12-17-7-1-2-9-19(17)24(21)27-25(22(26)15-30-28)20-10-3-4-11-23(20)31(27)16-18-8-5-6-14-29-18;28-18(29)10-6-12-5-9-17-16(11-12)20-22-21(24(30)27-25(22)31)15-8-7-13-3-1-2-4-14(13)19(15)23(20)26-17/h2-5,8-11,23H,6-7,12-17H2,1H3,(H,32,36)(H,33,37,38);2*1-11,14H,12-13,15-16H2,(H,30,32);1-5,9,11,26H,6-8,10H2,(H,28,29)(H,27,30,31).

What are the key properties of 3-(12,14-dioxo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19,21,23-nonaen-7-yl)propanoic acid;N-[3-(12,14-dioxo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19,21,23-nonaen-3-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide;3-(pyridin-2-ylmethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1,4,6,8,10,15,19,21,23-nonaen-12-one;3-(pyridin-2-ylmethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19,21,23-nonaen-14-one?

3-(12,14-dioxo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19,21,23-nonaen-7-yl)propanoic acid;N-[3-(12,14-dioxo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19,21,23-nonaen-3-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide;3-(pyridin-2-ylmethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1,4,6,8,10,15,19,21,23-nonaen-12-one;3-(pyridin-2-ylmethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19,21,23-nonaen-14-one has a molecular weight of 1812.09 g/mol, XLogP of 17.86, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(12,14-dioxo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19,21,23-nonaen-7-yl)propanoic acid;N-[3-(12,14-dioxo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19,21,23-nonaen-3-yl)propyl]-1-methylsulfonylpyrrolidine-2-carboxamide;3-(pyridin-2-ylmethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1,4,6,8,10,15,19,21,23-nonaen-12-one;3-(pyridin-2-ylmethyl)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4,6,8,11(15),19,21,23-nonaen-14-one is sourced from PubChem (CID 160926001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).