2-[1-[2-oxo-2-[[(2S)-1-oxo-3-(4-phenylphenyl)-1-[4-(pyrimidin-2-ylamino)butylamino]propan-2-yl]amino]ethyl]cyclohexyl]acetic acid

C33H41N5O4 — CID 69462980

IUPAC2-[1-[2-oxo-2-[[(2S)-1-oxo-3-(4-phenylphenyl)-1-[4-(pyrimidin-2-ylamino)butylamino]propan-2-yl]amino]ethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NCCCCNc2ncccn2)CCCCC1
InChIInChI=1S/C33H41N5O4/c39-29(23-33(24-30(40)41)16-5-2-6-17-33)38-28(22-25-12-14-27(15-13-25)26-10-3-1-4-11-26)31(42)34-18-7-8-19-35-32-36-20-9-21-37-32/h1,3-4,9-15,20-21,28H,2,5-8,16-19,22-24H2,(H,34,42)(H,38,39)(H,40,41)(H,35,36,37)/t28-/m0/s1
InChIKeyCJFDWVQQNDDJNQ-NDEPHWFRSA-N
MW571.72 g/mol
LogP4.99
Rot. Bonds15

About 2-[1-[2-oxo-2-[[(2S)-1-oxo-3-(4-phenylphenyl)-1-[4-(pyrimidin-2-ylamino)butylamino]propan-2-yl]amino]ethyl]cyclohexyl]acetic acid

2-[1-[2-oxo-2-[[(2S)-1-oxo-3-(4-phenylphenyl)-1-[4-(pyrimidin-2-ylamino)butylamino]propan-2-yl]amino]ethyl]cyclohexyl]acetic acid (PubChem CID 69462980) has the molecular formula C33H41N5O4 and a molecular weight of 571.72 g/mol. Its IUPAC name is 2-[1-[2-oxo-2-[[(2S)-1-oxo-3-(4-phenylphenyl)-1-[4-(pyrimidin-2-ylamino)butylamino]propan-2-yl]amino]ethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-oxo-2-[[(2S)-1-oxo-3-(4-phenylphenyl)-1-[4-(pyrimidin-2-ylamino)butylamino]propan-2-yl]amino]ethyl]cyclohexyl]acetic acid
PubChem CID69462980
Molecular FormulaC33H41N5O4
Molecular Weight571.72 g/mol
Exact Mass571.32
IUPAC Name2-[1-[2-oxo-2-[[(2S)-1-oxo-3-(4-phenylphenyl)-1-[4-(pyrimidin-2-ylamino)butylamino]propan-2-yl]amino]ethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NCCCCNc2ncccn2)CCCCC1
InChIInChI=1S/C33H41N5O4/c39-29(23-33(24-30(40)41)16-5-2-6-17-33)38-28(22-25-12-14-27(15-13-25)26-10-3-1-4-11-26)31(42)34-18-7-8-19-35-32-36-20-9-21-37-32/h1,3-4,9-15,20-21,28H,2,5-8,16-19,22-24H2,(H,34,42)(H,38,39)(H,40,41)(H,35,36,37)/t28-/m0/s1
InChIKeyCJFDWVQQNDDJNQ-NDEPHWFRSA-N
XLogP4.99
TPSA133.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.72
LogP ≤ 54.99
H-Bond Donors ≤ 54
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 2-[1-[2-oxo-2-[[(2S)-1-oxo-3-(4-phenylphenyl)-1-[4-(pyrimidin-2-ylamino)butylamino]propan-2-yl]amino]ethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-oxo-2-[[(2S)-1-oxo-3-(4-phenylphenyl)-1-[4-(pyrimidin-2-ylamino)butylamino]propan-2-yl]amino]ethyl]cyclohexyl]acetic acid (CID 69462980) is 2-[1-[2-oxo-2-[[(2S)-1-oxo-3-(4-phenylphenyl)-1-[4-(pyrimidin-2-ylamino)butylamino]propan-2-yl]amino]ethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-oxo-2-[[(2S)-1-oxo-3-(4-phenylphenyl)-1-[4-(pyrimidin-2-ylamino)butylamino]propan-2-yl]amino]ethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-oxo-2-[[(2S)-1-oxo-3-(4-phenylphenyl)-1-[4-(pyrimidin-2-ylamino)butylamino]propan-2-yl]amino]ethyl]cyclohexyl]acetic acid is O=C(O)CC1(CC(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NCCCCNc2ncccn2)CCCCC1.
What is the InChIKey of 2-[1-[2-oxo-2-[[(2S)-1-oxo-3-(4-phenylphenyl)-1-[4-(pyrimidin-2-ylamino)butylamino]propan-2-yl]amino]ethyl]cyclohexyl]acetic acid?
The InChIKey is CJFDWVQQNDDJNQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H41N5O4/c39-29(23-33(24-30(40)41)16-5-2-6-17-33)38-28(22-25-12-14-27(15-13-25)26-10-3-1-4-11-26)31(42)34-18-7-8-19-35-32-36-20-9-21-37-32/h1,3-4,9-15,20-21,28H,2,5-8,16-19,22-24H2,(H,34,42)(H,38,39)(H,40,41)(H,35,36,37)/t28-/m0/s1.
What are the key properties of 2-[1-[2-oxo-2-[[(2S)-1-oxo-3-(4-phenylphenyl)-1-[4-(pyrimidin-2-ylamino)butylamino]propan-2-yl]amino]ethyl]cyclohexyl]acetic acid?
2-[1-[2-oxo-2-[[(2S)-1-oxo-3-(4-phenylphenyl)-1-[4-(pyrimidin-2-ylamino)butylamino]propan-2-yl]amino]ethyl]cyclohexyl]acetic acid has a molecular weight of 571.72 g/mol, XLogP of 4.99, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-oxo-2-[[(2S)-1-oxo-3-(4-phenylphenyl)-1-[4-(pyrimidin-2-ylamino)butylamino]propan-2-yl]amino]ethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 69462980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).