6-[1-[3-[[3-[3-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid;6-[1-[3-[[3-[5-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid

C84H104N14O14P2S2 — CID 160638879

About 6-[1-[3-[[3-[3-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid;6-[1-[3-[[3-[5-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid

6-[1-[3-[[3-[3-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid;6-[1-[3-[[3-[5-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid (PubChem CID 160638879) has the molecular formula C84H104N14O14P2S2 and a molecular weight of 1659.92 g/mol. Its IUPAC name is 6-[1-[3-[[3-[3-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid;6-[1-[3-[[3-[5-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid.

Molecular Properties

• Compound Name: 6-[1-[3-[[3-[3-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid;6-[1-[3-[[3-[5-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid
• PubChem CID: 160638879
• Molecular Formula: C84H104N14O14P2S2
• Molecular Weight: 1659.92 g/mol
• Exact Mass: 1658.68
• IUPAC Name: 6-[1-[3-[[3-[3-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid;6-[1-[3-[[3-[5-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid
• SMILES: CCC(N)Cc1ccc(-n2nnc3c2-c2ccccc2CN(C(=O)CCNC(=O)CCN2C(=O)CC(SCCCCCCOP(C)(=O)O)C2=O)c2ccccc2-3)cc1.CCC(N)Cc1ccc(-n2nnc3c2-c2ccccc2N(C(=O)CCNC(=O)CCN2C(=O)CC(SCCCCCCOP(C)(=O)O)C2=O)Cc2ccccc2-3)cc1
• InChI: InChI=1S/2C42H52N7O7PS/c1-3-31(43)26-29-16-18-32(19-17-29)49-41-33-13-7-6-12-30(33)28-48(35-15-9-8-14-34(35)40(41)45-46-49)38(51)20-22-44-37(50)21-23-47-39(52)27-36(42(47)53)58-25-11-5-4-10-24-56-57(2,54)55;1-3-31(43)26-29-16-18-32(19-17-29)49-41-34-14-8-9-15-35(34)48(28-30-12-6-7-13-33(30)40(41)45-46-49)38(51)20-22-44-37(50)21-23-47-39(52)27-36(42(47)53)58-25-11-5-4-10-24-56-57(2,54)55/h2*6-9,12-19,31,36H,3-5,10-11,20-28,43H2,1-2H3,(H,44,50)(H,54,55)
• InChIKey: RIXBWZXMCBEPGO-UHFFFAOYSA-N
• XLogP: 11.75
• TPSA: 380.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 38
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1659.92
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-[[3-[3-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid;6-[1-[3-[[3-[5-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid?

The IUPAC name of 6-[1-[3-[[3-[3-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid;6-[1-[3-[[3-[5-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid (CID 160638879) is 6-[1-[3-[[3-[3-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid;6-[1-[3-[[3-[5-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid.

What is the SMILES notation for 6-[1-[3-[[3-[3-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid;6-[1-[3-[[3-[5-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid?

The canonical SMILES for 6-[1-[3-[[3-[3-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid;6-[1-[3-[[3-[5-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid is CCC(N)Cc1ccc(-n2nnc3c2-c2ccccc2CN(C(=O)CCNC(=O)CCN2C(=O)CC(SCCCCCCOP(C)(=O)O)C2=O)c2ccccc2-3)cc1.CCC(N)Cc1ccc(-n2nnc3c2-c2ccccc2N(C(=O)CCNC(=O)CCN2C(=O)CC(SCCCCCCOP(C)(=O)O)C2=O)Cc2ccccc2-3)cc1.

What is the InChIKey of 6-[1-[3-[[3-[3-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid;6-[1-[3-[[3-[5-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid?

The InChIKey is RIXBWZXMCBEPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C42H52N7O7PS/c1-3-31(43)26-29-16-18-32(19-17-29)49-41-33-13-7-6-12-30(33)28-48(35-15-9-8-14-34(35)40(41)45-46-49)38(51)20-22-44-37(50)21-23-47-39(52)27-36(42(47)53)58-25-11-5-4-10-24-56-57(2,54)55;1-3-31(43)26-29-16-18-32(19-17-29)49-41-34-14-8-9-15-35(34)48(28-30-12-6-7-13-33(30)40(41)45-46-49)38(51)20-22-44-37(50)21-23-47-39(52)27-36(42(47)53)58-25-11-5-4-10-24-56-57(2,54)55/h2*6-9,12-19,31,36H,3-5,10-11,20-28,43H2,1-2H3,(H,44,50)(H,54,55).

What are the key properties of 6-[1-[3-[[3-[3-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid;6-[1-[3-[[3-[5-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid?

6-[1-[3-[[3-[3-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid;6-[1-[3-[[3-[5-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid has a molecular weight of 1659.92 g/mol, XLogP of 11.75, 38 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[3-[[3-[3-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid;6-[1-[3-[[3-[5-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid is sourced from PubChem (CID 160638879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).