(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)propanamide

C34H35F6N5O4 — CID 122187725

IUPAC(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H35F6N5O4/c1-17-8-24(46)9-18(2)26(17)14-27(41)31(48)44-19(3)30(47)45-29(12-21-16-42-28-7-5-4-6-25(21)28)32(49)43-15-20-10-22(33(35,36)37)13-23(11-20)34(38,39)40/h4-11,13,16,19,27,29,42,46H,12,14-15,41H2,1-3H3,(H,43,49)(H,44,48)(H,45,47)/t19-,27+,29+/m1/s1
InChIKeyHVVQYXZAJOSRJZ-FNFCYJGBSA-N
MW691.67 g/mol
LogP4.95
Rot. Bonds11

About (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)propanamide

(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)propanamide (PubChem CID 122187725) has the molecular formula C34H35F6N5O4 and a molecular weight of 691.67 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)propanamide
PubChem CID122187725
Molecular FormulaC34H35F6N5O4
Molecular Weight691.67 g/mol
Exact Mass691.26
IUPAC Name(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H35F6N5O4/c1-17-8-24(46)9-18(2)26(17)14-27(41)31(48)44-19(3)30(47)45-29(12-21-16-42-28-7-5-4-6-25(21)28)32(49)43-15-20-10-22(33(35,36)37)13-23(11-20)34(38,39)40/h4-11,13,16,19,27,29,42,46H,12,14-15,41H2,1-3H3,(H,43,49)(H,44,48)(H,45,47)/t19-,27+,29+/m1/s1
InChIKeyHVVQYXZAJOSRJZ-FNFCYJGBSA-N
XLogP4.95
TPSA149.34 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.67
LogP ≤ 54.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)propanamide (CID 122187725) is (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)propanamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)propanamide?
The InChIKey is HVVQYXZAJOSRJZ-FNFCYJGBSA-N. The full InChI is InChI=1S/C34H35F6N5O4/c1-17-8-24(46)9-18(2)26(17)14-27(41)31(48)44-19(3)30(47)45-29(12-21-16-42-28-7-5-4-6-25(21)28)32(49)43-15-20-10-22(33(35,36)37)13-23(11-20)34(38,39)40/h4-11,13,16,19,27,29,42,46H,12,14-15,41H2,1-3H3,(H,43,49)(H,44,48)(H,45,47)/t19-,27+,29+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)propanamide?
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 691.67 g/mol, XLogP of 4.95, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 122187725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).