(2S)-N-(3-amino-3-oxopropyl)-2,6-bis[[(2S)-2,6-bis(fluoroamino)hexanoyl]amino]hexanamide

C21H40F4N8O4 — CID 59864099

About (2S)-N-(3-amino-3-oxopropyl)-2,6-bis[[(2S)-2,6-bis(fluoroamino)hexanoyl]amino]hexanamide

(2S)-N-(3-amino-3-oxopropyl)-2,6-bis[[(2S)-2,6-bis(fluoroamino)hexanoyl]amino]hexanamide (PubChem CID 59864099) has the molecular formula C21H40F4N8O4 and a molecular weight of 544.60 g/mol. Its IUPAC name is (2S)-N-(3-amino-3-oxopropyl)-2,6-bis[[(2S)-2,6-bis(fluoroamino)hexanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-N-(3-amino-3-oxopropyl)-2,6-bis[[(2S)-2,6-bis(fluoroamino)hexanoyl]amino]hexanamide
• PubChem CID: 59864099
• Molecular Formula: C21H40F4N8O4
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.31
• IUPAC Name: (2S)-N-(3-amino-3-oxopropyl)-2,6-bis[[(2S)-2,6-bis(fluoroamino)hexanoyl]amino]hexanamide
• SMILES: NC(=O)CCNC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNF)NF)NC(=O)[C@H](CCCCNF)NF
• InChI: InChI=1S/C21H40F4N8O4/c22-29-12-5-2-8-16(32-24)20(36)27-11-4-1-7-15(19(35)28-14-10-18(26)34)31-21(37)17(33-25)9-3-6-13-30-23/h15-17,29-30,32-33H,1-14H2,(H2,26,34)(H,27,36)(H,28,35)(H,31,37)/t15-,16-,17-/m0/s1
• InChIKey: QNRJWPIDGUVYKC-ULQDDVLXSA-N
• XLogP: -0.28
• TPSA: 178.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-amino-3-oxopropyl)-2,6-bis[[(2S)-2,6-bis(fluoroamino)hexanoyl]amino]hexanamide?

The IUPAC name of (2S)-N-(3-amino-3-oxopropyl)-2,6-bis[[(2S)-2,6-bis(fluoroamino)hexanoyl]amino]hexanamide (CID 59864099) is (2S)-N-(3-amino-3-oxopropyl)-2,6-bis[[(2S)-2,6-bis(fluoroamino)hexanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-N-(3-amino-3-oxopropyl)-2,6-bis[[(2S)-2,6-bis(fluoroamino)hexanoyl]amino]hexanamide?

The canonical SMILES for (2S)-N-(3-amino-3-oxopropyl)-2,6-bis[[(2S)-2,6-bis(fluoroamino)hexanoyl]amino]hexanamide is NC(=O)CCNC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNF)NF)NC(=O)[C@H](CCCCNF)NF.

What is the InChIKey of (2S)-N-(3-amino-3-oxopropyl)-2,6-bis[[(2S)-2,6-bis(fluoroamino)hexanoyl]amino]hexanamide?

The InChIKey is QNRJWPIDGUVYKC-ULQDDVLXSA-N. The full InChI is InChI=1S/C21H40F4N8O4/c22-29-12-5-2-8-16(32-24)20(36)27-11-4-1-7-15(19(35)28-14-10-18(26)34)31-21(37)17(33-25)9-3-6-13-30-23/h15-17,29-30,32-33H,1-14H2,(H2,26,34)(H,27,36)(H,28,35)(H,31,37)/t15-,16-,17-/m0/s1.

What are the key properties of (2S)-N-(3-amino-3-oxopropyl)-2,6-bis[[(2S)-2,6-bis(fluoroamino)hexanoyl]amino]hexanamide?

(2S)-N-(3-amino-3-oxopropyl)-2,6-bis[[(2S)-2,6-bis(fluoroamino)hexanoyl]amino]hexanamide has a molecular weight of 544.60 g/mol, XLogP of -0.28, 24 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(3-amino-3-oxopropyl)-2,6-bis[[(2S)-2,6-bis(fluoroamino)hexanoyl]amino]hexanamide is sourced from PubChem (CID 59864099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).