(2S)-2-[[(2S)-1-(4-aminoperoxysulfanylanilino)-1-oxopentan-2-yl]carbamoylamino]-6-[5,11-bis[2-[bis(2-oxopropyl)amino]-2-oxoethyl]-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl]hexanoic acid

C43H60N11O12S+3 — CID 59404328

About (2S)-2-[[(2S)-1-(4-aminoperoxysulfanylanilino)-1-oxopentan-2-yl]carbamoylamino]-6-[5,11-bis[2-[bis(2-oxopropyl)amino]-2-oxoethyl]-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl]hexanoic acid

(2S)-2-[[(2S)-1-(4-aminoperoxysulfanylanilino)-1-oxopentan-2-yl]carbamoylamino]-6-[5,11-bis[2-[bis(2-oxopropyl)amino]-2-oxoethyl]-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl]hexanoic acid (PubChem CID 59404328) has the molecular formula C43H60N11O12S+3 and a molecular weight of 955.08 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(4-aminoperoxysulfanylanilino)-1-oxopentan-2-yl]carbamoylamino]-6-[5,11-bis[2-[bis(2-oxopropyl)amino]-2-oxoethyl]-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-(4-aminoperoxysulfanylanilino)-1-oxopentan-2-yl]carbamoylamino]-6-[5,11-bis[2-[bis(2-oxopropyl)amino]-2-oxoethyl]-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl]hexanoic acid
• PubChem CID: 59404328
• Molecular Formula: C43H60N11O12S+3
• Molecular Weight: 955.08 g/mol
• Exact Mass: 954.41
• IUPAC Name: (2S)-2-[[(2S)-1-(4-aminoperoxysulfanylanilino)-1-oxopentan-2-yl]carbamoylamino]-6-[5,11-bis[2-[bis(2-oxopropyl)amino]-2-oxoethyl]-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl]hexanoic acid
• SMILES: CCC[C@H](NC(=O)N[C@@H](CCCC[N+]12Cc3n(cc[n+]3CC(=O)N(CC(C)=O)CC(C)=O)C1n1cc[n+](CC(=O)N(CC(C)=O)CC(C)=O)c1C2)C(=O)O)C(=O)Nc1ccc(SOON)cc1
• InChI: InChI=1S/C43H57N11O12S/c1-6-9-34(40(61)45-32-11-13-33(14-12-32)67-66-65-44)46-42(64)47-35(41(62)63)10-7-8-19-54-26-36-48(24-38(59)50(20-28(2)55)21-29(3)56)15-17-52(36)43(54)53-18-16-49(37(53)27-54)25-39(60)51(22-30(4)57)23-31(5)58/h11-18,34-35,43H,6-10,19-27,44H2,1-5H3,(H-3,45,46,47,61,62,63,64)/p+3/t34-,35-,43?,54?/m0/s1
• InChIKey: QACRSSNXRMFXRC-BKQLZSFZSA-Q
• XLogP: 0.29
• TPSA: 278.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.08
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(4-aminoperoxysulfanylanilino)-1-oxopentan-2-yl]carbamoylamino]-6-[5,11-bis[2-[bis(2-oxopropyl)amino]-2-oxoethyl]-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl]hexanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-(4-aminoperoxysulfanylanilino)-1-oxopentan-2-yl]carbamoylamino]-6-[5,11-bis[2-[bis(2-oxopropyl)amino]-2-oxoethyl]-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl]hexanoic acid (CID 59404328) is (2S)-2-[[(2S)-1-(4-aminoperoxysulfanylanilino)-1-oxopentan-2-yl]carbamoylamino]-6-[5,11-bis[2-[bis(2-oxopropyl)amino]-2-oxoethyl]-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl]hexanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-(4-aminoperoxysulfanylanilino)-1-oxopentan-2-yl]carbamoylamino]-6-[5,11-bis[2-[bis(2-oxopropyl)amino]-2-oxoethyl]-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl]hexanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-(4-aminoperoxysulfanylanilino)-1-oxopentan-2-yl]carbamoylamino]-6-[5,11-bis[2-[bis(2-oxopropyl)amino]-2-oxoethyl]-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl]hexanoic acid is CCC[C@H](NC(=O)N[C@@H](CCCC[N+]12Cc3n(cc[n+]3CC(=O)N(CC(C)=O)CC(C)=O)C1n1cc[n+](CC(=O)N(CC(C)=O)CC(C)=O)c1C2)C(=O)O)C(=O)Nc1ccc(SOON)cc1.

What is the InChIKey of (2S)-2-[[(2S)-1-(4-aminoperoxysulfanylanilino)-1-oxopentan-2-yl]carbamoylamino]-6-[5,11-bis[2-[bis(2-oxopropyl)amino]-2-oxoethyl]-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl]hexanoic acid?

The InChIKey is QACRSSNXRMFXRC-BKQLZSFZSA-Q. The full InChI is InChI=1S/C43H57N11O12S/c1-6-9-34(40(61)45-32-11-13-33(14-12-32)67-66-65-44)46-42(64)47-35(41(62)63)10-7-8-19-54-26-36-48(24-38(59)50(20-28(2)55)21-29(3)56)15-17-52(36)43(54)53-18-16-49(37(53)27-54)25-39(60)51(22-30(4)57)23-31(5)58/h11-18,34-35,43H,6-10,19-27,44H2,1-5H3,(H-3,45,46,47,61,62,63,64)/p+3/t34-,35-,43?,54?/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-(4-aminoperoxysulfanylanilino)-1-oxopentan-2-yl]carbamoylamino]-6-[5,11-bis[2-[bis(2-oxopropyl)amino]-2-oxoethyl]-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl]hexanoic acid?

(2S)-2-[[(2S)-1-(4-aminoperoxysulfanylanilino)-1-oxopentan-2-yl]carbamoylamino]-6-[5,11-bis[2-[bis(2-oxopropyl)amino]-2-oxoethyl]-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl]hexanoic acid has a molecular weight of 955.08 g/mol, XLogP of 0.29, 27 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-(4-aminoperoxysulfanylanilino)-1-oxopentan-2-yl]carbamoylamino]-6-[5,11-bis[2-[bis(2-oxopropyl)amino]-2-oxoethyl]-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl]hexanoic acid is sourced from PubChem (CID 59404328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).