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

C28H42F3N5O10 — CID 25160329

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

(2S)-6-amino-2-[[(2R)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 25160329) has the molecular formula C28H42F3N5O10 and a molecular weight of 665.66 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2R)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 25160329
• Molecular Formula: C28H42F3N5O10
• Molecular Weight: 665.66 g/mol
• Exact Mass: 665.29
• IUPAC Name: (2S)-6-amino-2-[[(2R)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)C(C)(C)NC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)N[C@@H](CCCCN)C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H41N5O8.C2HF3O2/c1-26(2,23(35)38-3)31-21(32)19(29-24(36)30-20(22(33)34)14-7-9-15-27)13-8-10-16-28-25(37)39-17-18-11-5-4-6-12-18;3-2(4,5)1(6)7/h4-6,11-12,19-20H,7-10,13-17,27H2,1-3H3,(H,28,37)(H,31,32)(H,33,34)(H2,29,30,36);(H,6,7)/t19-,20+;/m1./s1
• InChIKey: TWHTZKKKZFWNOW-FDOHDBATSA-N
• XLogP: 2.03
• TPSA: 235.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.66
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-6-amino-2-[[(2R)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid (CID 25160329) is (2S)-6-amino-2-[[(2R)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxo-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-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?

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

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

The InChIKey is TWHTZKKKZFWNOW-FDOHDBATSA-N. The full InChI is InChI=1S/C26H41N5O8.C2HF3O2/c1-26(2,23(35)38-3)31-21(32)19(29-24(36)30-20(22(33)34)14-7-9-15-27)13-8-10-16-28-25(37)39-17-18-11-5-4-6-12-18;3-2(4,5)1(6)7/h4-6,11-12,19-20H,7-10,13-17,27H2,1-3H3,(H,28,37)(H,31,32)(H,33,34)(H2,29,30,36);(H,6,7)/t19-,20+;/m1./s1.

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

(2S)-6-amino-2-[[(2R)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 665.66 g/mol, XLogP of 2.03, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2R)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25160329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).