[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-(4-fluorophenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoate

C45H44F7N7O8 — CID 122187206

IUPAC[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-(4-fluorophenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C45H44F7N7O8/c1-24(57-41(64)34(53)16-25-8-12-32(60)13-9-25)40(63)55-21-38(61)58-36(17-26-6-10-31(46)11-7-26)42(65)56-22-39(62)59-37(18-28-20-54-35-5-3-2-4-33(28)35)43(66)67-23-27-14-29(44(47,48)49)19-30(15-27)45(50,51)52/h2-15,19-20,24,34,36-37,54,60H,16-18,21-23,53H2,1H3,(H,55,63)(H,56,65)(H,57,64)(H,58,61)(H,59,62)/t24-,34+,36+,37+/m1/s1
InChIKeyNKULLHQHASCPKR-CDYHHZRJSA-N
MW943.87 g/mol
LogP3.86
Rot. Bonds19

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-(4-fluorophenyl)propanoyl]amino]acetyl]amino]-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-(4-fluorophenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 122187206) has the molecular formula C45H44F7N7O8 and a molecular weight of 943.87 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-(4-fluorophenyl)propanoyl]amino]acetyl]amino]-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-(4-fluorophenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID122187206
Molecular FormulaC45H44F7N7O8
Molecular Weight943.87 g/mol
Exact Mass943.31
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-(4-fluorophenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C45H44F7N7O8/c1-24(57-41(64)34(53)16-25-8-12-32(60)13-9-25)40(63)55-21-38(61)58-36(17-26-6-10-31(46)11-7-26)42(65)56-22-39(62)59-37(18-28-20-54-35-5-3-2-4-33(28)35)43(66)67-23-27-14-29(44(47,48)49)19-30(15-27)45(50,51)52/h2-15,19-20,24,34,36-37,54,60H,16-18,21-23,53H2,1H3,(H,55,63)(H,56,65)(H,57,64)(H,58,61)(H,59,62)/t24-,34+,36+,37+/m1/s1
InChIKeyNKULLHQHASCPKR-CDYHHZRJSA-N
XLogP3.86
TPSA233.84 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.87
LogP ≤ 53.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze [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-(4-fluorophenyl)propanoyl]amino]acetyl]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-[[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]amino]acetyl]amino]-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-(4-fluorophenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoate (CID 122187206) 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-(4-fluorophenyl)propanoyl]amino]acetyl]amino]-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-(4-fluorophenyl)propanoyl]amino]acetyl]amino]-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-(4-fluorophenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoate is C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCC(=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-(4-fluorophenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is NKULLHQHASCPKR-CDYHHZRJSA-N. The full InChI is InChI=1S/C45H44F7N7O8/c1-24(57-41(64)34(53)16-25-8-12-32(60)13-9-25)40(63)55-21-38(61)58-36(17-26-6-10-31(46)11-7-26)42(65)56-22-39(62)59-37(18-28-20-54-35-5-3-2-4-33(28)35)43(66)67-23-27-14-29(44(47,48)49)19-30(15-27)45(50,51)52/h2-15,19-20,24,34,36-37,54,60H,16-18,21-23,53H2,1H3,(H,55,63)(H,56,65)(H,57,64)(H,58,61)(H,59,62)/t24-,34+,36+,37+/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-(4-fluorophenyl)propanoyl]amino]acetyl]amino]-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-(4-fluorophenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 943.87 g/mol, XLogP of 3.86, 19 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-(4-fluorophenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 122187206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).