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

C31H46N9O6S+3 — CID 59404345

IUPAC(2S)-2-[[(2S)-1-(4-aminoperoxysulfanylanilino)-1-oxopentan-2-yl]carbamoylamino]-6-(5,11-diethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)hexanoic acid
SMILESCCC[C@H](NC(=O)N[C@@H](CCCC[N+]12Cc3n(cc[n+]3CC)C1n1cc[n+](CC)c1C2)C(=O)O)C(=O)Nc1ccc(SOON)cc1
InChIInChI=1S/C31H43N9O6S/c1-4-9-24(28(41)33-22-11-13-23(14-12-22)47-46-45-32)34-30(44)35-25(29(42)43)10-7-8-19-40-20-26-36(5-2)15-17-38(26)31(40)39-18-16-37(6-3)27(39)21-40/h11-18,24-25,31H,4-10,19-21,32H2,1-3H3,(H-3,33,34,35,41,42,43,44)/p+3/t24-,25-,31?,40?/m0/s1
InChIKeyVDRLVRIOUYVRMW-QUGOMFKWSA-Q
MW672.83 g/mol
LogP2.31
Rot. Bonds17

About (2S)-2-[[(2S)-1-(4-aminoperoxysulfanylanilino)-1-oxopentan-2-yl]carbamoylamino]-6-(5,11-diethyl-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-diethyl-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 59404345) has the molecular formula C31H46N9O6S+3 and a molecular weight of 672.83 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(4-aminoperoxysulfanylanilino)-1-oxopentan-2-yl]carbamoylamino]-6-(5,11-diethyl-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-diethyl-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 CID59404345
Molecular FormulaC31H46N9O6S+3
Molecular Weight672.83 g/mol
Exact Mass672.33
IUPAC Name(2S)-2-[[(2S)-1-(4-aminoperoxysulfanylanilino)-1-oxopentan-2-yl]carbamoylamino]-6-(5,11-diethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)hexanoic acid
SMILESCCC[C@H](NC(=O)N[C@@H](CCCC[N+]12Cc3n(cc[n+]3CC)C1n1cc[n+](CC)c1C2)C(=O)O)C(=O)Nc1ccc(SOON)cc1
InChIInChI=1S/C31H43N9O6S/c1-4-9-24(28(41)33-22-11-13-23(14-12-22)47-46-45-32)34-30(44)35-25(29(42)43)10-7-8-19-40-20-26-36(5-2)15-17-38(26)31(40)39-18-16-37(6-3)27(39)21-40/h11-18,24-25,31H,4-10,19-21,32H2,1-3H3,(H-3,33,34,35,41,42,43,44)/p+3/t24-,25-,31?,40?/m0/s1
InChIKeyVDRLVRIOUYVRMW-QUGOMFKWSA-Q
XLogP2.31
TPSA169.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.83
LogP ≤ 52.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(4-aminoperoxysulfanylanilino)-1-oxopentan-2-yl]carbamoylamino]-6-(5,11-diethyl-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-diethyl-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 59404345) is (2S)-2-[[(2S)-1-(4-aminoperoxysulfanylanilino)-1-oxopentan-2-yl]carbamoylamino]-6-(5,11-diethyl-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-diethyl-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-diethyl-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)C1n1cc[n+](CC)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-diethyl-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 VDRLVRIOUYVRMW-QUGOMFKWSA-Q. The full InChI is InChI=1S/C31H43N9O6S/c1-4-9-24(28(41)33-22-11-13-23(14-12-22)47-46-45-32)34-30(44)35-25(29(42)43)10-7-8-19-40-20-26-36(5-2)15-17-38(26)31(40)39-18-16-37(6-3)27(39)21-40/h11-18,24-25,31H,4-10,19-21,32H2,1-3H3,(H-3,33,34,35,41,42,43,44)/p+3/t24-,25-,31?,40?/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(4-aminoperoxysulfanylanilino)-1-oxopentan-2-yl]carbamoylamino]-6-(5,11-diethyl-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-diethyl-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 672.83 g/mol, XLogP of 2.31, 17 rotatable bonds, 5 hydrogen bond donors, and 9 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-diethyl-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 59404345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).