(2S)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-pentyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;2,2,2-trifluoroacetic acid

C31H33F3N4O7 — CID 20640773

IUPAC(2S)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-pentyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCc1ncc(C[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2ccc3c(c2)OCO3)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H32N4O5.C2HF3O2/c1-2-3-4-9-27-31-16-20(32-27)14-22(18-10-11-25-26(13-18)38-17-37-25)28(34)33-24(29(35)36)12-19-15-30-23-8-6-5-7-21(19)23;3-2(4,5)1(6)7/h5-8,10-11,13,15-16,22,24,30H,2-4,9,12,14,17H2,1H3,(H,31,32)(H,33,34)(H,35,36);(H,6,7)/t22-,24-;/m0./s1
InChIKeyZNJHDWJBSZBVIP-XYOGLKKJSA-N
MW630.62 g/mol
LogP5.12
Rot. Bonds12

About (2S)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-pentyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-pentyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 20640773) has the molecular formula C31H33F3N4O7 and a molecular weight of 630.62 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-pentyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-pentyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID20640773
Molecular FormulaC31H33F3N4O7
Molecular Weight630.62 g/mol
Exact Mass630.23
IUPAC Name(2S)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-pentyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCc1ncc(C[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2ccc3c(c2)OCO3)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H32N4O5.C2HF3O2/c1-2-3-4-9-27-31-16-20(32-27)14-22(18-10-11-25-26(13-18)38-17-37-25)28(34)33-24(29(35)36)12-19-15-30-23-8-6-5-7-21(19)23;3-2(4,5)1(6)7/h5-8,10-11,13,15-16,22,24,30H,2-4,9,12,14,17H2,1H3,(H,31,32)(H,33,34)(H,35,36);(H,6,7)/t22-,24-;/m0./s1
InChIKeyZNJHDWJBSZBVIP-XYOGLKKJSA-N
XLogP5.12
TPSA166.63 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.62
LogP ≤ 55.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-pentyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-pentyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;2,2,2-trifluoroacetic acid (CID 20640773) is (2S)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-pentyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-pentyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-pentyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;2,2,2-trifluoroacetic acid is CCCCCc1ncc(C[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2ccc3c(c2)OCO3)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-pentyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZNJHDWJBSZBVIP-XYOGLKKJSA-N. The full InChI is InChI=1S/C29H32N4O5.C2HF3O2/c1-2-3-4-9-27-31-16-20(32-27)14-22(18-10-11-25-26(13-18)38-17-37-25)28(34)33-24(29(35)36)12-19-15-30-23-8-6-5-7-21(19)23;3-2(4,5)1(6)7/h5-8,10-11,13,15-16,22,24,30H,2-4,9,12,14,17H2,1H3,(H,31,32)(H,33,34)(H,35,36);(H,6,7)/t22-,24-;/m0./s1.
What are the key properties of (2S)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-pentyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-pentyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 630.62 g/mol, XLogP of 5.12, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-pentyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20640773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).