(2S)-2-[3-[4-[4-[4-[[amino-[[6-chloro-5-diazenyl-3-(methylideneamino)pyrazine-2-carbonyl]amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-(methylideneamino)hexanoic acid

C33H39ClN10O4 — CID 170069271

About (2S)-2-[3-[4-[4-[4-[[amino-[[6-chloro-5-diazenyl-3-(methylideneamino)pyrazine-2-carbonyl]amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-(methylideneamino)hexanoic acid

(2S)-2-[3-[4-[4-[4-[[amino-[[6-chloro-5-diazenyl-3-(methylideneamino)pyrazine-2-carbonyl]amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-(methylideneamino)hexanoic acid (PubChem CID 170069271) has the molecular formula C33H39ClN10O4 and a molecular weight of 675.19 g/mol. Its IUPAC name is (2S)-2-[3-[4-[4-[4-[[amino-[[6-chloro-5-diazenyl-3-(methylideneamino)pyrazine-2-carbonyl]amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-(methylideneamino)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[4-[4-[4-[[amino-[[6-chloro-5-diazenyl-3-(methylideneamino)pyrazine-2-carbonyl]amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-(methylideneamino)hexanoic acid
• PubChem CID: 170069271
• Molecular Formula: C33H39ClN10O4
• Molecular Weight: 675.19 g/mol
• Exact Mass: 674.28
• IUPAC Name: (2S)-2-[3-[4-[4-[4-[[amino-[[6-chloro-5-diazenyl-3-(methylideneamino)pyrazine-2-carbonyl]amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-(methylideneamino)hexanoic acid
• SMILES: [H]/N=N/c1nc(N=C)c(C(=O)N/C(N)=N/CCCCc2ccc(-c3ccc(CCC(=O)N[C@@H](CCCCN=C)C(=O)O)cc3)cc2)nc1Cl
• InChI: InChI=1S/C33H39ClN10O4/c1-37-19-5-4-8-25(32(47)48)40-26(45)18-13-22-11-16-24(17-12-22)23-14-9-21(10-15-23)7-3-6-20-39-33(35)43-31(46)27-29(38-2)42-30(44-36)28(34)41-27/h9-12,14-17,25,36H,1-8,13,18-20H2,(H,40,45)(H,47,48)(H3,35,39,43,46)/b44-36+/t25-/m0/s1
• InChIKey: KHTPSUXWVQOZQQ-NTCNDGNESA-N
• XLogP: 5.23
• TPSA: 220.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.19
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-[4-[4-[[amino-[[6-chloro-5-diazenyl-3-(methylideneamino)pyrazine-2-carbonyl]amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-(methylideneamino)hexanoic acid?

The IUPAC name of (2S)-2-[3-[4-[4-[4-[[amino-[[6-chloro-5-diazenyl-3-(methylideneamino)pyrazine-2-carbonyl]amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-(methylideneamino)hexanoic acid (CID 170069271) is (2S)-2-[3-[4-[4-[4-[[amino-[[6-chloro-5-diazenyl-3-(methylideneamino)pyrazine-2-carbonyl]amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-(methylideneamino)hexanoic acid.

What is the SMILES notation for (2S)-2-[3-[4-[4-[4-[[amino-[[6-chloro-5-diazenyl-3-(methylideneamino)pyrazine-2-carbonyl]amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-(methylideneamino)hexanoic acid?

The canonical SMILES for (2S)-2-[3-[4-[4-[4-[[amino-[[6-chloro-5-diazenyl-3-(methylideneamino)pyrazine-2-carbonyl]amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-(methylideneamino)hexanoic acid is [H]/N=N/c1nc(N=C)c(C(=O)N/C(N)=N/CCCCc2ccc(-c3ccc(CCC(=O)N[C@@H](CCCCN=C)C(=O)O)cc3)cc2)nc1Cl.

What is the InChIKey of (2S)-2-[3-[4-[4-[4-[[amino-[[6-chloro-5-diazenyl-3-(methylideneamino)pyrazine-2-carbonyl]amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-(methylideneamino)hexanoic acid?

The InChIKey is KHTPSUXWVQOZQQ-NTCNDGNESA-N. The full InChI is InChI=1S/C33H39ClN10O4/c1-37-19-5-4-8-25(32(47)48)40-26(45)18-13-22-11-16-24(17-12-22)23-14-9-21(10-15-23)7-3-6-20-39-33(35)43-31(46)27-29(38-2)42-30(44-36)28(34)41-27/h9-12,14-17,25,36H,1-8,13,18-20H2,(H,40,45)(H,47,48)(H3,35,39,43,46)/b44-36+/t25-/m0/s1.

What are the key properties of (2S)-2-[3-[4-[4-[4-[[amino-[[6-chloro-5-diazenyl-3-(methylideneamino)pyrazine-2-carbonyl]amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-(methylideneamino)hexanoic acid?

(2S)-2-[3-[4-[4-[4-[[amino-[[6-chloro-5-diazenyl-3-(methylideneamino)pyrazine-2-carbonyl]amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-(methylideneamino)hexanoic acid has a molecular weight of 675.19 g/mol, XLogP of 5.23, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[4-[4-[4-[[amino-[[6-chloro-5-diazenyl-3-(methylideneamino)pyrazine-2-carbonyl]amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-(methylideneamino)hexanoic acid is sourced from PubChem (CID 170069271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).