(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]hexanamide

C30H42F5N9O3 — CID 175362871

About (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]hexanamide

(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]hexanamide (PubChem CID 175362871) has the molecular formula C30H42F5N9O3 and a molecular weight of 671.72 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]hexanamide
• PubChem CID: 175362871
• Molecular Formula: C30H42F5N9O3
• Molecular Weight: 671.72 g/mol
• Exact Mass: 671.33
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]hexanamide
• SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C30H42F5N9O3/c31-22-18(23(32)25(34)26(35)24(22)33)14-21(29(47)44-20(27(38)45)10-4-5-11-36)42-15-17(9-6-12-41-30(39)40)43-28(46)19(37)13-16-7-2-1-3-8-16/h1-3,7-8,17,19-21,42H,4-6,9-15,36-37H2,(H2,38,45)(H,43,46)(H,44,47)(H4,39,40,41)/t17-,19+,20+,21+/m1/s1
• InChIKey: HGLBGTIJHWXBRD-HZEGPAAWSA-N
• XLogP: 0.09
• TPSA: 229.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.72
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]hexanamide (CID 175362871) is (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]hexanamide is NCCCC[C@H](NC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]hexanamide?

The InChIKey is HGLBGTIJHWXBRD-HZEGPAAWSA-N. The full InChI is InChI=1S/C30H42F5N9O3/c31-22-18(23(32)25(34)26(35)24(22)33)14-21(29(47)44-20(27(38)45)10-4-5-11-36)42-15-17(9-6-12-41-30(39)40)43-28(46)19(37)13-16-7-2-1-3-8-16/h1-3,7-8,17,19-21,42H,4-6,9-15,36-37H2,(H2,38,45)(H,43,46)(H,44,47)(H4,39,40,41)/t17-,19+,20+,21+/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]hexanamide?

(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]hexanamide has a molecular weight of 671.72 g/mol, XLogP of 0.09, 20 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]hexanamide is sourced from PubChem (CID 175362871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).