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

C63H69F6N9O10 — CID 16735704

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)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
InChIInChI=1S/C63H69F6N9O10/c1-36(2)25-49(57(83)77-52(31-42-33-71-48-18-11-10-17-46(42)48)61(87)88-35-41-26-43(62(64,65)66)32-44(27-41)63(67,68)69)75-59(85)53-19-12-24-78(53)60(86)51(30-39-15-8-5-9-16-39)76-58(84)50(29-38-13-6-4-7-14-38)74-54(80)34-72-55(81)37(3)73-56(82)47(70)28-40-20-22-45(79)23-21-40/h4-11,13-18,20-23,26-27,32-33,36-37,47,49-53,71,79H,12,19,24-25,28-31,34-35,70H2,1-3H3,(H,72,81)(H,73,82)(H,74,80)(H,75,85)(H,76,84)(H,77,83)/t37-,47+,49+,50+,51-,52+,53+/m1/s1
InChIKeyKNNCZVVJJSCZNH-WPIMGRBNSA-N
MW1226.29 g/mol
LogP5.85
Rot. Bonds26

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

[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 16735704) has the molecular formula C63H69F6N9O10 and a molecular weight of 1226.29 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID16735704
Molecular FormulaC63H69F6N9O10
Molecular Weight1226.29 g/mol
Exact Mass1225.51
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)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
InChIInChI=1S/C63H69F6N9O10/c1-36(2)25-49(57(83)77-52(31-42-33-71-48-18-11-10-17-46(42)48)61(87)88-35-41-26-43(62(64,65)66)32-44(27-41)63(67,68)69)75-59(85)53-19-12-24-78(53)60(86)51(30-39-15-8-5-9-16-39)76-58(84)50(29-38-13-6-4-7-14-38)74-54(80)34-72-55(81)37(3)73-56(82)47(70)28-40-20-22-45(79)23-21-40/h4-11,13-18,20-23,26-27,32-33,36-37,47,49-53,71,79H,12,19,24-25,28-31,34-35,70H2,1-3H3,(H,72,81)(H,73,82)(H,74,80)(H,75,85)(H,76,84)(H,77,83)/t37-,47+,49+,50+,51-,52+,53+/m1/s1
InChIKeyKNNCZVVJJSCZNH-WPIMGRBNSA-N
XLogP5.85
TPSA283.25 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001226.29
LogP ≤ 55.85
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 16735704) is [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)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-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is KNNCZVVJJSCZNH-WPIMGRBNSA-N. The full InChI is InChI=1S/C63H69F6N9O10/c1-36(2)25-49(57(83)77-52(31-42-33-71-48-18-11-10-17-46(42)48)61(87)88-35-41-26-43(62(64,65)66)32-44(27-41)63(67,68)69)75-59(85)53-19-12-24-78(53)60(86)51(30-39-15-8-5-9-16-39)76-58(84)50(29-38-13-6-4-7-14-38)74-54(80)34-72-55(81)37(3)73-56(82)47(70)28-40-20-22-45(79)23-21-40/h4-11,13-18,20-23,26-27,32-33,36-37,47,49-53,71,79H,12,19,24-25,28-31,34-35,70H2,1-3H3,(H,72,81)(H,73,82)(H,74,80)(H,75,85)(H,76,84)(H,77,83)/t37-,47+,49+,50+,51-,52+,53+/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate?
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 1226.29 g/mol, XLogP of 5.85, 26 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 16735704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).