(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2,4-difluorophenyl)-phenylmethyl]imidazol-4-yl]propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C52H63F2N7O7 — CID 157020608

About (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2,4-difluorophenyl)-phenylmethyl]imidazol-4-yl]propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2,4-difluorophenyl)-phenylmethyl]imidazol-4-yl]propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 157020608) has the molecular formula C52H63F2N7O7 and a molecular weight of 936.11 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2,4-difluorophenyl)-phenylmethyl]imidazol-4-yl]propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2,4-difluorophenyl)-phenylmethyl]imidazol-4-yl]propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 157020608
• Molecular Formula: C52H63F2N7O7
• Molecular Weight: 936.11 g/mol
• Exact Mass: 935.48
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2,4-difluorophenyl)-phenylmethyl]imidazol-4-yl]propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)Cc1cn(C(c2ccccc2)c2ccc(F)cc2F)cn1)C(=O)N[C@H](Cc1ccc(C)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C52H63F2N7O7/c1-3-4-5-6-10-16-47(63)56-27-12-11-15-44(50(65)59-45(28-35-19-17-34(2)18-20-35)51(66)60-46(52(67)68)29-36-21-24-40(62)25-22-36)58-49(64)43(55)31-39-32-61(33-57-39)48(37-13-8-7-9-14-37)41-26-23-38(53)30-42(41)54/h7-9,13-14,17-26,30,32-33,43-46,48,62H,3-6,10-12,15-16,27-29,31,55H2,1-2H3,(H,56,63)(H,58,64)(H,59,65)(H,60,66)(H,67,68)/t43-,44-,45+,46-,48?/m0/s1
• InChIKey: LYANWXYVGGJXDU-OVUXXHFZSA-N
• XLogP: 6.35
• TPSA: 217.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.11
LogP ≤ 5	6.35
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)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2,4-difluorophenyl)-phenylmethyl]imidazol-4-yl]propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2,4-difluorophenyl)-phenylmethyl]imidazol-4-yl]propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 157020608) is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2,4-difluorophenyl)-phenylmethyl]imidazol-4-yl]propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2,4-difluorophenyl)-phenylmethyl]imidazol-4-yl]propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2,4-difluorophenyl)-phenylmethyl]imidazol-4-yl]propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)Cc1cn(C(c2ccccc2)c2ccc(F)cc2F)cn1)C(=O)N[C@H](Cc1ccc(C)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2,4-difluorophenyl)-phenylmethyl]imidazol-4-yl]propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is LYANWXYVGGJXDU-OVUXXHFZSA-N. The full InChI is InChI=1S/C52H63F2N7O7/c1-3-4-5-6-10-16-47(63)56-27-12-11-15-44(50(65)59-45(28-35-19-17-34(2)18-20-35)51(66)60-46(52(67)68)29-36-21-24-40(62)25-22-36)58-49(64)43(55)31-39-32-61(33-57-39)48(37-13-8-7-9-14-37)41-26-23-38(53)30-42(41)54/h7-9,13-14,17-26,30,32-33,43-46,48,62H,3-6,10-12,15-16,27-29,31,55H2,1-2H3,(H,56,63)(H,58,64)(H,59,65)(H,60,66)(H,67,68)/t43-,44-,45+,46-,48?/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2,4-difluorophenyl)-phenylmethyl]imidazol-4-yl]propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2,4-difluorophenyl)-phenylmethyl]imidazol-4-yl]propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 936.11 g/mol, XLogP of 6.35, 27 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2,4-difluorophenyl)-phenylmethyl]imidazol-4-yl]propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 157020608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).