2-hydroxy-2-[2-[5-[[3-methoxysulfanyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]sulfonylamino]pentylamino]-2-oxoethyl]butanedioic acid

C43H51N4O10S2+ — CID 143796121

About 2-hydroxy-2-[2-[5-[[3-methoxysulfanyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]sulfonylamino]pentylamino]-2-oxoethyl]butanedioic acid

2-hydroxy-2-[2-[5-[[3-methoxysulfanyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]sulfonylamino]pentylamino]-2-oxoethyl]butanedioic acid (PubChem CID 143796121) has the molecular formula C43H51N4O10S2+ and a molecular weight of 848.03 g/mol. Its IUPAC name is 2-hydroxy-2-[2-[5-[[3-methoxysulfanyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]sulfonylamino]pentylamino]-2-oxoethyl]butanedioic acid.

Molecular Properties

• Compound Name: 2-hydroxy-2-[2-[5-[[3-methoxysulfanyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]sulfonylamino]pentylamino]-2-oxoethyl]butanedioic acid
• PubChem CID: 143796121
• Molecular Formula: C43H51N4O10S2+
• Molecular Weight: 848.03 g/mol
• Exact Mass: 847.30
• IUPAC Name: 2-hydroxy-2-[2-[5-[[3-methoxysulfanyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]sulfonylamino]pentylamino]-2-oxoethyl]butanedioic acid
• SMILES: COSc1cc(S(=O)(=O)NCCCCCNC(=O)CC(O)(CC(=O)O)C(=O)O)ccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3
• InChI: InChI=1S/C43H50N4O10S2/c1-56-58-34-23-28(59(54,55)45-16-4-2-3-15-44-35(48)24-43(53,42(51)52)25-36(49)50)13-14-29(34)37-32-21-26-9-5-17-46-19-7-11-30(38(26)46)40(32)57-41-31-12-8-20-47-18-6-10-27(39(31)47)22-33(37)41/h13-14,21-23,45,53H,2-12,15-20,24-25H2,1H3,(H2-,44,48,49,50,51,52)/p+1
• InChIKey: OYXUJDAJICKIRI-UHFFFAOYSA-O
• XLogP: 3.02
• TPSA: 194.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	848.03
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-[5-[[3-methoxysulfanyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]sulfonylamino]pentylamino]-2-oxoethyl]butanedioic acid?

The IUPAC name of 2-hydroxy-2-[2-[5-[[3-methoxysulfanyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]sulfonylamino]pentylamino]-2-oxoethyl]butanedioic acid (CID 143796121) is 2-hydroxy-2-[2-[5-[[3-methoxysulfanyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]sulfonylamino]pentylamino]-2-oxoethyl]butanedioic acid.

What is the SMILES notation for 2-hydroxy-2-[2-[5-[[3-methoxysulfanyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]sulfonylamino]pentylamino]-2-oxoethyl]butanedioic acid?

The canonical SMILES for 2-hydroxy-2-[2-[5-[[3-methoxysulfanyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]sulfonylamino]pentylamino]-2-oxoethyl]butanedioic acid is COSc1cc(S(=O)(=O)NCCCCCNC(=O)CC(O)(CC(=O)O)C(=O)O)ccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.

What is the InChIKey of 2-hydroxy-2-[2-[5-[[3-methoxysulfanyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]sulfonylamino]pentylamino]-2-oxoethyl]butanedioic acid?

The InChIKey is OYXUJDAJICKIRI-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H50N4O10S2/c1-56-58-34-23-28(59(54,55)45-16-4-2-3-15-44-35(48)24-43(53,42(51)52)25-36(49)50)13-14-29(34)37-32-21-26-9-5-17-46-19-7-11-30(38(26)46)40(32)57-41-31-12-8-20-47-18-6-10-27(39(31)47)22-33(37)41/h13-14,21-23,45,53H,2-12,15-20,24-25H2,1H3,(H2-,44,48,49,50,51,52)/p+1.

What are the key properties of 2-hydroxy-2-[2-[5-[[3-methoxysulfanyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]sulfonylamino]pentylamino]-2-oxoethyl]butanedioic acid?

2-hydroxy-2-[2-[5-[[3-methoxysulfanyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]sulfonylamino]pentylamino]-2-oxoethyl]butanedioic acid has a molecular weight of 848.03 g/mol, XLogP of 3.02, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-2-[2-[5-[[3-methoxysulfanyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]sulfonylamino]pentylamino]-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 143796121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).