[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(1H-indol-3-yl)propanoate

C49H53F6N7O8 — CID 122187205

About [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(1H-indol-3-yl)propanoate

[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(1H-indol-3-yl)propanoate (PubChem CID 122187205) has the molecular formula C49H53F6N7O8 and a molecular weight of 981.99 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(1H-indol-3-yl)propanoate
• PubChem CID: 122187205
• Molecular Formula: C49H53F6N7O8
• Molecular Weight: 981.99 g/mol
• Exact Mass: 981.39
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(1H-indol-3-yl)propanoate
• SMILES: CCCCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C49H53F6N7O8/c1-3-4-13-39(45(67)62-41(23-32-25-57-38-14-9-8-12-36(32)38)47(69)70-27-31-19-33(48(50,51)52)24-34(20-31)49(53,54)55)61-46(68)40(22-29-10-6-5-7-11-29)60-42(64)26-58-43(65)28(2)59-44(66)37(56)21-30-15-17-35(63)18-16-30/h5-12,14-20,24-25,28,37,39-41,57,63H,3-4,13,21-23,26-27,56H2,1-2H3,(H,58,65)(H,59,66)(H,60,64)(H,61,68)(H,62,67)/t28-,37+,39?,40+,41+/m1/s1
• InChIKey: HNLXDBKQNYDVCI-WFKCRPRESA-N
• XLogP: 5.28
• TPSA: 233.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.99
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(1H-indol-3-yl)propanoate?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(1H-indol-3-yl)propanoate (CID 122187205) is [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(1H-indol-3-yl)propanoate.

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(1H-indol-3-yl)propanoate?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(1H-indol-3-yl)propanoate is CCCCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(1H-indol-3-yl)propanoate?

The InChIKey is HNLXDBKQNYDVCI-WFKCRPRESA-N. The full InChI is InChI=1S/C49H53F6N7O8/c1-3-4-13-39(45(67)62-41(23-32-25-57-38-14-9-8-12-36(32)38)47(69)70-27-31-19-33(48(50,51)52)24-34(20-31)49(53,54)55)61-46(68)40(22-29-10-6-5-7-11-29)60-42(64)26-58-43(65)28(2)59-44(66)37(56)21-30-15-17-35(63)18-16-30/h5-12,14-20,24-25,28,37,39-41,57,63H,3-4,13,21-23,26-27,56H2,1-2H3,(H,58,65)(H,59,66)(H,60,64)(H,61,68)(H,62,67)/t28-,37+,39?,40+,41+/m1/s1.

What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(1H-indol-3-yl)propanoate?

[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 981.99 g/mol, XLogP of 5.28, 22 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 122187205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).