(2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid

C31H40ClN11O4 — CID 169109628

About (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 169109628) has the molecular formula C31H40ClN11O4 and a molecular weight of 666.19 g/mol. Its IUPAC name is (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 169109628
• Molecular Formula: C31H40ClN11O4
• Molecular Weight: 666.19 g/mol
• Exact Mass: 665.30
• IUPAC Name: (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)C(=O)O
• InChI: InChI=1S/C31H40ClN11O4/c32-25-27(34)42-26(33)24(41-25)28(45)43-31(37)39-16-2-1-4-18-6-11-20(12-7-18)21-13-8-19(9-14-21)10-15-23(44)40-22(29(46)47)5-3-17-38-30(35)36/h6-9,11-14,22H,1-5,10,15-17H2,(H,40,44)(H,46,47)(H4,33,34,42)(H4,35,36,38)(H3,37,39,43,45)/t22-/m0/s1
• InChIKey: OFHKEWWZDPZJAR-QFIPXVFZSA-N
• XLogP: 1.58
• TPSA: 276.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.19
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid (CID 169109628) is (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is OFHKEWWZDPZJAR-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H40ClN11O4/c32-25-27(34)42-26(33)24(41-25)28(45)43-31(37)39-16-2-1-4-18-6-11-20(12-7-18)21-13-8-19(9-14-21)10-15-23(44)40-22(29(46)47)5-3-17-38-30(35)36/h6-9,11-14,22H,1-5,10,15-17H2,(H,40,44)(H,46,47)(H4,33,34,42)(H4,35,36,38)(H3,37,39,43,45)/t22-/m0/s1.

What are the key properties of (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 666.19 g/mol, XLogP of 1.58, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 169109628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).