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

C56H63F6N9O10 — CID 16737294

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=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/C56H63F6N9O10/c1-31(2)20-43(52(78)70-45(25-36-27-64-42-13-8-7-12-40(36)42)54(80)81-30-35-21-37(55(57,58)59)26-38(22-35)56(60,61)62)69-53(79)46-14-9-19-71(46)48(74)29-66-51(77)44(24-33-10-5-4-6-11-33)68-47(73)28-65-49(75)32(3)67-50(76)41(63)23-34-15-17-39(72)18-16-34/h4-8,10-13,15-18,21-22,26-27,31-32,41,43-46,64,72H,9,14,19-20,23-25,28-30,63H2,1-3H3,(H,65,75)(H,66,77)(H,67,76)(H,68,73)(H,69,79)(H,70,78)/t32-,41+,43+,44+,45+,46+/m1/s1
InChIKeyBGGTUZUVWQJOOJ-CKWXOEDFSA-N
MW1136.16 g/mol
LogP4.24
Rot. Bonds24

About [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]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-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 16737294) has the molecular formula C56H63F6N9O10 and a molecular weight of 1136.16 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]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-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID16737294
Molecular FormulaC56H63F6N9O10
Molecular Weight1136.16 g/mol
Exact Mass1135.46
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=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/C56H63F6N9O10/c1-31(2)20-43(52(78)70-45(25-36-27-64-42-13-8-7-12-40(36)42)54(80)81-30-35-21-37(55(57,58)59)26-38(22-35)56(60,61)62)69-53(79)46-14-9-19-71(46)48(74)29-66-51(77)44(24-33-10-5-4-6-11-33)68-47(73)28-65-49(75)32(3)67-50(76)41(63)23-34-15-17-39(72)18-16-34/h4-8,10-13,15-18,21-22,26-27,31-32,41,43-46,64,72H,9,14,19-20,23-25,28-30,63H2,1-3H3,(H,65,75)(H,66,77)(H,67,76)(H,68,73)(H,69,79)(H,70,78)/t32-,41+,43+,44+,45+,46+/m1/s1
InChIKeyBGGTUZUVWQJOOJ-CKWXOEDFSA-N
XLogP4.24
TPSA283.25 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001136.16
LogP ≤ 54.24
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]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-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]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-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 16737294) is [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]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-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]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-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]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)CNC(=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-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is BGGTUZUVWQJOOJ-CKWXOEDFSA-N. The full InChI is InChI=1S/C56H63F6N9O10/c1-31(2)20-43(52(78)70-45(25-36-27-64-42-13-8-7-12-40(36)42)54(80)81-30-35-21-37(55(57,58)59)26-38(22-35)56(60,61)62)69-53(79)46-14-9-19-71(46)48(74)29-66-51(77)44(24-33-10-5-4-6-11-33)68-47(73)28-65-49(75)32(3)67-50(76)41(63)23-34-15-17-39(72)18-16-34/h4-8,10-13,15-18,21-22,26-27,31-32,41,43-46,64,72H,9,14,19-20,23-25,28-30,63H2,1-3H3,(H,65,75)(H,66,77)(H,67,76)(H,68,73)(H,69,79)(H,70,78)/t32-,41+,43+,44+,45+,46+/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]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-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 1136.16 g/mol, XLogP of 4.24, 24 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-[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 16737294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).