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

C42H48F3N5O8 — CID 69033094

IUPAC3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[6-(pyridin-2-ylamino)hexanoylamino]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)CCCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C40H47N5O6.C2HF3O2/c46-37(20-8-3-11-25-41-36-19-10-13-26-42-36)44-34(18-9-12-27-43-40(50)51-29-30-14-4-1-5-15-30)39(49)45-35(28-38(47)48)33-23-21-32(22-24-33)31-16-6-2-7-17-31;3-2(4,5)1(6)7/h1-2,4-7,10,13-17,19,21-24,26,34-35H,3,8-9,11-12,18,20,25,27-29H2,(H,41,42)(H,43,50)(H,44,46)(H,45,49)(H,47,48);(H,6,7)/t34-,35?;/m0./s1
InChIKeyBPCYDMZWWJILOI-YDOMLMHESA-N
MW807.87 g/mol
LogP7.27
Rot. Bonds21

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

3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[6-(pyridin-2-ylamino)hexanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 69033094) has the molecular formula C42H48F3N5O8 and a molecular weight of 807.87 g/mol. Its IUPAC name is 3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[6-(pyridin-2-ylamino)hexanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[6-(pyridin-2-ylamino)hexanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID69033094
Molecular FormulaC42H48F3N5O8
Molecular Weight807.87 g/mol
Exact Mass807.35
IUPAC Name3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[6-(pyridin-2-ylamino)hexanoylamino]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)CCCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C40H47N5O6.C2HF3O2/c46-37(20-8-3-11-25-41-36-19-10-13-26-42-36)44-34(18-9-12-27-43-40(50)51-29-30-14-4-1-5-15-30)39(49)45-35(28-38(47)48)33-23-21-32(22-24-33)31-16-6-2-7-17-31;3-2(4,5)1(6)7/h1-2,4-7,10,13-17,19,21-24,26,34-35H,3,8-9,11-12,18,20,25,27-29H2,(H,41,42)(H,43,50)(H,44,46)(H,45,49)(H,47,48);(H,6,7)/t34-,35?;/m0./s1
InChIKeyBPCYDMZWWJILOI-YDOMLMHESA-N
XLogP7.27
TPSA196.05 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.87
LogP ≤ 57.27
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-[6-(pyridin-2-ylamino)hexanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[6-(pyridin-2-ylamino)hexanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid (CID 69033094) is 3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[6-(pyridin-2-ylamino)hexanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[6-(pyridin-2-ylamino)hexanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[6-(pyridin-2-ylamino)hexanoylamino]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)CCCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[6-(pyridin-2-ylamino)hexanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is BPCYDMZWWJILOI-YDOMLMHESA-N. The full InChI is InChI=1S/C40H47N5O6.C2HF3O2/c46-37(20-8-3-11-25-41-36-19-10-13-26-42-36)44-34(18-9-12-27-43-40(50)51-29-30-14-4-1-5-15-30)39(49)45-35(28-38(47)48)33-23-21-32(22-24-33)31-16-6-2-7-17-31;3-2(4,5)1(6)7/h1-2,4-7,10,13-17,19,21-24,26,34-35H,3,8-9,11-12,18,20,25,27-29H2,(H,41,42)(H,43,50)(H,44,46)(H,45,49)(H,47,48);(H,6,7)/t34-,35?;/m0./s1.
What are the key properties of 3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[6-(pyridin-2-ylamino)hexanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid?
3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[6-(pyridin-2-ylamino)hexanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 807.87 g/mol, XLogP of 7.27, 21 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-[6-(pyridin-2-ylamino)hexanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69033094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).