(2S)-2-[(2,6-dichlorobenzoyl)-methylamino]-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid

C27H30Cl2N2O5 — CID 68927978

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)-methylamino]-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
SMILESCN(C(=O)c1c(Cl)cccc1Cl)[C@@H](Cc1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)cc1)C(=O)O
InChIInChI=1S/C27H30Cl2N2O5/c1-27(2,3)36-26(35)31-14-12-19(13-15-31)18-10-8-17(9-11-18)16-22(25(33)34)30(4)24(32)23-20(28)6-5-7-21(23)29/h5-12,22H,13-16H2,1-4H3,(H,33,34)/t22-/m0/s1
InChIKeyRFUSBCMGFRVIFC-QFIPXVFZSA-N
MW533.45 g/mol
LogP5.79
Rot. Bonds6

About (2S)-2-[(2,6-dichlorobenzoyl)-methylamino]-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)-methylamino]-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid (PubChem CID 68927978) has the molecular formula C27H30Cl2N2O5 and a molecular weight of 533.45 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)-methylamino]-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)-methylamino]-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
PubChem CID68927978
Molecular FormulaC27H30Cl2N2O5
Molecular Weight533.45 g/mol
Exact Mass532.15
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)-methylamino]-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
SMILESCN(C(=O)c1c(Cl)cccc1Cl)[C@@H](Cc1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)cc1)C(=O)O
InChIInChI=1S/C27H30Cl2N2O5/c1-27(2,3)36-26(35)31-14-12-19(13-15-31)18-10-8-17(9-11-18)16-22(25(33)34)30(4)24(32)23-20(28)6-5-7-21(23)29/h5-12,22H,13-16H2,1-4H3,(H,33,34)/t22-/m0/s1
InChIKeyRFUSBCMGFRVIFC-QFIPXVFZSA-N
XLogP5.79
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.45
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2,6-dichlorobenzoyl)-methylamino]-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)-methylamino]-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)-methylamino]-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid (CID 68927978) is (2S)-2-[(2,6-dichlorobenzoyl)-methylamino]-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)-methylamino]-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)-methylamino]-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid is CN(C(=O)c1c(Cl)cccc1Cl)[C@@H](Cc1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)-methylamino]-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid?
The InChIKey is RFUSBCMGFRVIFC-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H30Cl2N2O5/c1-27(2,3)36-26(35)31-14-12-19(13-15-31)18-10-8-17(9-11-18)16-22(25(33)34)30(4)24(32)23-20(28)6-5-7-21(23)29/h5-12,22H,13-16H2,1-4H3,(H,33,34)/t22-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)-methylamino]-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)-methylamino]-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid has a molecular weight of 533.45 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)-methylamino]-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 68927978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).