(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-amino-1-(2-cyano-4-fluoropyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide

C24H42FN7O4 — CID 72550550

About (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-amino-1-(2-cyano-4-fluoropyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide

(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-amino-1-(2-cyano-4-fluoropyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide (PubChem CID 72550550) has the molecular formula C24H42FN7O4 and a molecular weight of 511.64 g/mol. Its IUPAC name is (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-amino-1-(2-cyano-4-fluoropyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-amino-1-(2-cyano-4-fluoropyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
• PubChem CID: 72550550
• Molecular Formula: C24H42FN7O4
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.33
• IUPAC Name: (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-amino-1-(2-cyano-4-fluoropyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
• SMILES: CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN)C(=O)N1CC(F)CC1C#N
• InChI: InChI=1S/C24H42FN7O4/c1-15(2)11-21(31-22(34)19(29-16(3)33)7-4-5-9-26)23(35)30-20(8-6-10-27)24(36)32-14-17(25)12-18(32)13-28/h15,17-21H,4-12,14,26-27H2,1-3H3,(H,29,33)(H,30,35)(H,31,34)/t17?,18?,19-,20-,21-/m0/s1
• InChIKey: KBFCHNVYVZNHRX-IMPXWGQXSA-N
• XLogP: -0.16
• TPSA: 183.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-amino-1-(2-cyano-4-fluoropyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide?

The IUPAC name of (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-amino-1-(2-cyano-4-fluoropyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide (CID 72550550) is (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-amino-1-(2-cyano-4-fluoropyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide.

What is the SMILES notation for (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-amino-1-(2-cyano-4-fluoropyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide?

The canonical SMILES for (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-amino-1-(2-cyano-4-fluoropyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide is CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN)C(=O)N1CC(F)CC1C#N.

What is the InChIKey of (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-amino-1-(2-cyano-4-fluoropyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide?

The InChIKey is KBFCHNVYVZNHRX-IMPXWGQXSA-N. The full InChI is InChI=1S/C24H42FN7O4/c1-15(2)11-21(31-22(34)19(29-16(3)33)7-4-5-9-26)23(35)30-20(8-6-10-27)24(36)32-14-17(25)12-18(32)13-28/h15,17-21H,4-12,14,26-27H2,1-3H3,(H,29,33)(H,30,35)(H,31,34)/t17?,18?,19-,20-,21-/m0/s1.

What are the key properties of (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-amino-1-(2-cyano-4-fluoropyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide?

(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-amino-1-(2-cyano-4-fluoropyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide has a molecular weight of 511.64 g/mol, XLogP of -0.16, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-amino-1-(2-cyano-4-fluoropyrrolidin-1-yl)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide is sourced from PubChem (CID 72550550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).