(2S)-2-[[(2S)-2-[[(2S)-2-benzyl-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C27H33F3N6O6 — CID 101236531

About (2S)-2-[[(2S)-2-[[(2S)-2-benzyl-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-benzyl-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 101236531) has the molecular formula C27H33F3N6O6 and a molecular weight of 594.59 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-benzyl-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-benzyl-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 101236531
• Molecular Formula: C27H33F3N6O6
• Molecular Weight: 594.59 g/mol
• Exact Mass: 594.24
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-benzyl-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: C[C@H](NC(=O)[C@](Cc1ccccc1)(NC(=O)OCc1ccccc1)C(F)(F)F)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C27H33F3N6O6/c1-17(21(37)35-20(22(38)39)13-8-14-33-24(31)32)34-23(40)26(27(28,29)30,15-18-9-4-2-5-10-18)36-25(41)42-16-19-11-6-3-7-12-19/h2-7,9-12,17,20H,8,13-16H2,1H3,(H,34,40)(H,35,37)(H,36,41)(H,38,39)(H4,31,32,33)/t17-,20-,26-/m0/s1
• InChIKey: HEYIXNACLOBMAH-SZCFDOLESA-N
• XLogP: 1.58
• TPSA: 198.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.59
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	6
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 (2S)-2-[[(2S)-2-[[(2S)-2-benzyl-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-benzyl-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 101236531) is (2S)-2-[[(2S)-2-[[(2S)-2-benzyl-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-benzyl-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-benzyl-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is C[C@H](NC(=O)[C@](Cc1ccccc1)(NC(=O)OCc1ccccc1)C(F)(F)F)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-benzyl-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is HEYIXNACLOBMAH-SZCFDOLESA-N. The full InChI is InChI=1S/C27H33F3N6O6/c1-17(21(37)35-20(22(38)39)13-8-14-33-24(31)32)34-23(40)26(27(28,29)30,15-18-9-4-2-5-10-18)36-25(41)42-16-19-11-6-3-7-12-19/h2-7,9-12,17,20H,8,13-16H2,1H3,(H,34,40)(H,35,37)(H,36,41)(H,38,39)(H4,31,32,33)/t17-,20-,26-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-benzyl-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-benzyl-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 594.59 g/mol, XLogP of 1.58, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-benzyl-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 101236531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).