(2R)-2-amino-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide

C19H29F2N7O4 — CID 171639509

About (2R)-2-amino-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide

(2R)-2-amino-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide (PubChem CID 171639509) has the molecular formula C19H29F2N7O4 and a molecular weight of 457.48 g/mol. Its IUPAC name is (2R)-2-amino-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide.

Molecular Properties

• Compound Name: (2R)-2-amino-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide
• PubChem CID: 171639509
• Molecular Formula: C19H29F2N7O4
• Molecular Weight: 457.48 g/mol
• Exact Mass: 457.22
• IUPAC Name: (2R)-2-amino-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide
• SMILES: CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](N)C(=O)NCc1c(F)cc(O)cc1F
• InChI: InChI=1S/C19H29F2N7O4/c1-2-16(30)24-6-7-26-19(32)28-18(23)25-5-3-4-15(22)17(31)27-10-12-13(20)8-11(29)9-14(12)21/h8-9,15,29H,2-7,10,22H2,1H3,(H,24,30)(H,27,31)(H4,23,25,26,28,32)/t15-/m1/s1
• InChIKey: YLNJVUSHYJLAKL-OAHLLOKOSA-N
• XLogP: -0.47
• TPSA: 183.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.48
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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 (2R)-2-amino-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide?

The IUPAC name of (2R)-2-amino-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide (CID 171639509) is (2R)-2-amino-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide.

What is the SMILES notation for (2R)-2-amino-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide?

The canonical SMILES for (2R)-2-amino-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide is CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](N)C(=O)NCc1c(F)cc(O)cc1F.

What is the InChIKey of (2R)-2-amino-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide?

The InChIKey is YLNJVUSHYJLAKL-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H29F2N7O4/c1-2-16(30)24-6-7-26-19(32)28-18(23)25-5-3-4-15(22)17(31)27-10-12-13(20)8-11(29)9-14(12)21/h8-9,15,29H,2-7,10,22H2,1H3,(H,24,30)(H,27,31)(H4,23,25,26,28,32)/t15-/m1/s1.

What are the key properties of (2R)-2-amino-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide?

(2R)-2-amino-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide has a molecular weight of 457.48 g/mol, XLogP of -0.47, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide is sourced from PubChem (CID 171639509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).