3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid

C40H44F3N5O8 — CID 69028250

IUPAC3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC(NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C38H43N5O6.C2HF3O2/c44-35(18-11-25-40-34-17-8-10-23-39-34)42-32(16-7-9-24-41-38(48)49-27-28-12-3-1-4-13-28)37(47)43-33(26-36(45)46)31-21-19-30(20-22-31)29-14-5-2-6-15-29;3-2(4,5)1(6)7/h1-6,8,10,12-15,17,19-23,32-33H,7,9,11,16,18,24-27H2,(H,39,40)(H,41,48)(H,42,44)(H,43,47)(H,45,46);(H,6,7)/t32-,33?;/m0./s1
InChIKeyACCOVSOOCMSGBY-RMNUZSAVSA-N
MW779.81 g/mol
LogP6.49
Rot. Bonds19

About 3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid

3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 69028250) has the molecular formula C40H44F3N5O8 and a molecular weight of 779.81 g/mol. Its IUPAC name is 3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID69028250
Molecular FormulaC40H44F3N5O8
Molecular Weight779.81 g/mol
Exact Mass779.31
IUPAC Name3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC(NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C38H43N5O6.C2HF3O2/c44-35(18-11-25-40-34-17-8-10-23-39-34)42-32(16-7-9-24-41-38(48)49-27-28-12-3-1-4-13-28)37(47)43-33(26-36(45)46)31-21-19-30(20-22-31)29-14-5-2-6-15-29;3-2(4,5)1(6)7/h1-6,8,10,12-15,17,19-23,32-33H,7,9,11,16,18,24-27H2,(H,39,40)(H,41,48)(H,42,44)(H,43,47)(H,45,46);(H,6,7)/t32-,33?;/m0./s1
InChIKeyACCOVSOOCMSGBY-RMNUZSAVSA-N
XLogP6.49
TPSA196.05 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.81
LogP ≤ 56.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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 3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid (CID 69028250) is 3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CC(NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CCCNc1ccccn1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ACCOVSOOCMSGBY-RMNUZSAVSA-N. The full InChI is InChI=1S/C38H43N5O6.C2HF3O2/c44-35(18-11-25-40-34-17-8-10-23-39-34)42-32(16-7-9-24-41-38(48)49-27-28-12-3-1-4-13-28)37(47)43-33(26-36(45)46)31-21-19-30(20-22-31)29-14-5-2-6-15-29;3-2(4,5)1(6)7/h1-6,8,10,12-15,17,19-23,32-33H,7,9,11,16,18,24-27H2,(H,39,40)(H,41,48)(H,42,44)(H,43,47)(H,45,46);(H,6,7)/t32-,33?;/m0./s1.
What are the key properties of 3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid?
3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 779.81 g/mol, XLogP of 6.49, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69028250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).