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

C31H42F3N5O8 — CID 25160975

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

(2S)-6-amino-2-[[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 25160975) has the molecular formula C31H42F3N5O8 and a molecular weight of 669.70 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 25160975
• Molecular Formula: C31H42F3N5O8
• Molecular Weight: 669.70 g/mol
• Exact Mass: 669.30
• IUPAC Name: (2S)-6-amino-2-[[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
• SMILES: C[C@@H](NC(=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/C29H41N5O6.C2HF3O2/c1-21(23-14-6-3-7-15-23)32-26(35)24(33-28(38)34-25(27(36)37)17-8-10-18-30)16-9-11-19-31-29(39)40-20-22-12-4-2-5-13-22;3-2(4,5)1(6)7/h2-7,12-15,21,24-25H,8-11,16-20,30H2,1H3,(H,31,39)(H,32,35)(H,36,37)(H2,33,34,38);(H,6,7)/t21-,24-,25+;/m1./s1
• InChIKey: SSDJJIHPUXCBRX-NBRLMILHSA-N
• XLogP: 3.84
• TPSA: 209.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.70
LogP ≤ 5	3.84
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-1-[[(1R)-1-phenylethyl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-6-amino-2-[[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid (CID 25160975) is (2S)-6-amino-2-[[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (2S)-6-amino-2-[[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid is C[C@@H](NC(=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-1-[[(1R)-1-phenylethyl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is SSDJJIHPUXCBRX-NBRLMILHSA-N. The full InChI is InChI=1S/C29H41N5O6.C2HF3O2/c1-21(23-14-6-3-7-15-23)32-26(35)24(33-28(38)34-25(27(36)37)17-8-10-18-30)16-9-11-19-31-29(39)40-20-22-12-4-2-5-13-22;3-2(4,5)1(6)7/h2-7,12-15,21,24-25H,8-11,16-20,30H2,1H3,(H,31,39)(H,32,35)(H,36,37)(H2,33,34,38);(H,6,7)/t21-,24-,25+;/m1./s1.

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

(2S)-6-amino-2-[[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 669.70 g/mol, XLogP of 3.84, 17 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-1-[[(1R)-1-phenylethyl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25160975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).