3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]-3-(oxane-4-carbonylamino)propanoic acid

C30H33N5O6 — CID 18404679

IUPAC3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]-3-(oxane-4-carbonylamino)propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2ccc(C(CC(=O)O)NC(=O)C3CCOCC3)cn2)cc1
InChIInChI=1S/C30H33N5O6/c1-19-4-2-3-5-24(19)34-30(40)32-23-9-6-20(7-10-23)16-27(36)35-26-11-8-22(18-31-26)25(17-28(37)38)33-29(39)21-12-14-41-15-13-21/h2-11,18,21,25H,12-17H2,1H3,(H,33,39)(H,37,38)(H,31,35,36)(H2,32,34,40)
InChIKeyPGLSXWYCQMSQCC-UHFFFAOYSA-N
MW559.62 g/mol
LogP4.27
Rot. Bonds10

About 3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]-3-(oxane-4-carbonylamino)propanoic acid

3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]-3-(oxane-4-carbonylamino)propanoic acid (PubChem CID 18404679) has the molecular formula C30H33N5O6 and a molecular weight of 559.62 g/mol. Its IUPAC name is 3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]-3-(oxane-4-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]-3-(oxane-4-carbonylamino)propanoic acid
PubChem CID18404679
Molecular FormulaC30H33N5O6
Molecular Weight559.62 g/mol
Exact Mass559.24
IUPAC Name3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]-3-(oxane-4-carbonylamino)propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2ccc(C(CC(=O)O)NC(=O)C3CCOCC3)cn2)cc1
InChIInChI=1S/C30H33N5O6/c1-19-4-2-3-5-24(19)34-30(40)32-23-9-6-20(7-10-23)16-27(36)35-26-11-8-22(18-31-26)25(17-28(37)38)33-29(39)21-12-14-41-15-13-21/h2-11,18,21,25H,12-17H2,1H3,(H,33,39)(H,37,38)(H,31,35,36)(H2,32,34,40)
InChIKeyPGLSXWYCQMSQCC-UHFFFAOYSA-N
XLogP4.27
TPSA158.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.62
LogP ≤ 54.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]-3-(oxane-4-carbonylamino)propanoic acid?
The IUPAC name of 3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]-3-(oxane-4-carbonylamino)propanoic acid (CID 18404679) is 3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]-3-(oxane-4-carbonylamino)propanoic acid.
What is the SMILES notation for 3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]-3-(oxane-4-carbonylamino)propanoic acid?
The canonical SMILES for 3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]-3-(oxane-4-carbonylamino)propanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2ccc(C(CC(=O)O)NC(=O)C3CCOCC3)cn2)cc1.
What is the InChIKey of 3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]-3-(oxane-4-carbonylamino)propanoic acid?
The InChIKey is PGLSXWYCQMSQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O6/c1-19-4-2-3-5-24(19)34-30(40)32-23-9-6-20(7-10-23)16-27(36)35-26-11-8-22(18-31-26)25(17-28(37)38)33-29(39)21-12-14-41-15-13-21/h2-11,18,21,25H,12-17H2,1H3,(H,33,39)(H,37,38)(H,31,35,36)(H2,32,34,40).
What are the key properties of 3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]-3-(oxane-4-carbonylamino)propanoic acid?
3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]-3-(oxane-4-carbonylamino)propanoic acid has a molecular weight of 559.62 g/mol, XLogP of 4.27, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]-3-(oxane-4-carbonylamino)propanoic acid is sourced from PubChem (CID 18404679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).