(2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(2-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid

C32H44F3N5O8 — CID 25160590

About (2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(2-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid

(2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(2-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 25160590) has the molecular formula C32H44F3N5O8 and a molecular weight of 683.73 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(2-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(2-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 25160590
• Molecular Formula: C32H44F3N5O8
• Molecular Weight: 683.73 g/mol
• Exact Mass: 683.31
• IUPAC Name: (2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(2-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(CNC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)N[C@@H](CCCCN)C(=O)O)c1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H43N5O6.C2HF3O2/c1-22(24-14-6-3-7-15-24)20-33-27(36)25(34-29(39)35-26(28(37)38)17-8-10-18-31)16-9-11-19-32-30(40)41-21-23-12-4-2-5-13-23;3-2(4,5)1(6)7/h2-7,12-15,22,25-26H,8-11,16-21,31H2,1H3,(H,32,40)(H,33,36)(H,37,38)(H2,34,35,39);(H,6,7)/t22?,25-,26+;/m1./s1
• InChIKey: WWBKIUZBOVKNLB-GUOHKDMHSA-N
• XLogP: 3.89
• TPSA: 209.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.73
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	7
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)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(2-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(2-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid (CID 25160590) is (2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(2-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(2-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(2-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid is CC(CNC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)N[C@@H](CCCCN)C(=O)O)c1ccccc1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(2-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is WWBKIUZBOVKNLB-GUOHKDMHSA-N. The full InChI is InChI=1S/C30H43N5O6.C2HF3O2/c1-22(24-14-6-3-7-15-24)20-33-27(36)25(34-29(39)35-26(28(37)38)17-8-10-18-31)16-9-11-19-32-30(40)41-21-23-12-4-2-5-13-23;3-2(4,5)1(6)7/h2-7,12-15,22,25-26H,8-11,16-21,31H2,1H3,(H,32,40)(H,33,36)(H,37,38)(H2,34,35,39);(H,6,7)/t22?,25-,26+;/m1./s1.

What are the key properties of (2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(2-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?

(2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(2-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 683.73 g/mol, XLogP of 3.89, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2R)-1-oxo-6-(phenylmethoxycarbonylamino)-1-(2-phenylpropylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25160590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).