(2S)-2-(aminodiazenyl)-5-[[(2R)-1-[[2-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C37H41F9N12O12S2 — CID 118039534

About (2S)-2-(aminodiazenyl)-5-[[(2R)-1-[[2-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-(aminodiazenyl)-5-[[(2R)-1-[[2-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 118039534) has the molecular formula C37H41F9N12O12S2 and a molecular weight of 1080.92 g/mol. Its IUPAC name is (2S)-2-(aminodiazenyl)-5-[[(2R)-1-[[2-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(aminodiazenyl)-5-[[(2R)-1-[[2-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 118039534
• Molecular Formula: C37H41F9N12O12S2
• Molecular Weight: 1080.92 g/mol
• Exact Mass: 1080.23
• IUPAC Name: (2S)-2-(aminodiazenyl)-5-[[(2R)-1-[[2-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: N/N=N/[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CSc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F)C(=O)O)C(=O)O
• InChI: InChI=1S/C37H41F9N12O12S2/c38-22-20(23(39)27(43)28(44)26(22)42)21-24(40)29(45)31(30(46)25(21)41)72-10-15(36(69)70)56-34(66)13(6-19(62)63)54-18(61)8-51-32(64)11(2-1-5-50-37(47)48)53-17(60)7-52-33(65)14(9-71)55-16(59)4-3-12(35(67)68)57-58-49/h11-15,71H,1-10H2,(H2,49,57)(H,51,64)(H,52,65)(H,53,60)(H,54,61)(H,55,59)(H,56,66)(H,62,63)(H,67,68)(H,69,70)(H4,47,48,50)/t11-,12-,13-,14-,15-/m0/s1
• InChIKey: ZAMHJZJQYVIFIN-YTFOTSKYSA-N
• XLogP: -1.03
• TPSA: 401.64 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.92
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(aminodiazenyl)-5-[[(2R)-1-[[2-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-(aminodiazenyl)-5-[[(2R)-1-[[2-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 118039534) is (2S)-2-(aminodiazenyl)-5-[[(2R)-1-[[2-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-(aminodiazenyl)-5-[[(2R)-1-[[2-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-(aminodiazenyl)-5-[[(2R)-1-[[2-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is N/N=N/[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CSc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-(aminodiazenyl)-5-[[(2R)-1-[[2-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is ZAMHJZJQYVIFIN-YTFOTSKYSA-N. The full InChI is InChI=1S/C37H41F9N12O12S2/c38-22-20(23(39)27(43)28(44)26(22)42)21-24(40)29(45)31(30(46)25(21)41)72-10-15(36(69)70)56-34(66)13(6-19(62)63)54-18(61)8-51-32(64)11(2-1-5-50-37(47)48)53-17(60)7-52-33(65)14(9-71)55-16(59)4-3-12(35(67)68)57-58-49/h11-15,71H,1-10H2,(H2,49,57)(H,51,64)(H,52,65)(H,53,60)(H,54,61)(H,55,59)(H,56,66)(H,62,63)(H,67,68)(H,69,70)(H4,47,48,50)/t11-,12-,13-,14-,15-/m0/s1.

What are the key properties of (2S)-2-(aminodiazenyl)-5-[[(2R)-1-[[2-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-(aminodiazenyl)-5-[[(2R)-1-[[2-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1080.92 g/mol, XLogP of -1.03, 28 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(aminodiazenyl)-5-[[(2R)-1-[[2-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 118039534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).