(2S)-2-(dimethylsulfamoylamino)-3-[2-oxo-5-(2-phenylethyl)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-1-yl]propanoic acid

C30H39N7O5S — CID 70033343

About (2S)-2-(dimethylsulfamoylamino)-3-[2-oxo-5-(2-phenylethyl)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-1-yl]propanoic acid

(2S)-2-(dimethylsulfamoylamino)-3-[2-oxo-5-(2-phenylethyl)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-1-yl]propanoic acid (PubChem CID 70033343) has the molecular formula C30H39N7O5S and a molecular weight of 609.75 g/mol. Its IUPAC name is (2S)-2-(dimethylsulfamoylamino)-3-[2-oxo-5-(2-phenylethyl)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(dimethylsulfamoylamino)-3-[2-oxo-5-(2-phenylethyl)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-1-yl]propanoic acid
• PubChem CID: 70033343
• Molecular Formula: C30H39N7O5S
• Molecular Weight: 609.75 g/mol
• Exact Mass: 609.27
• IUPAC Name: (2S)-2-(dimethylsulfamoylamino)-3-[2-oxo-5-(2-phenylethyl)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-1-yl]propanoic acid
• SMILES: CN(C)S(=O)(=O)N[C@@H](Cn1cc(CCc2ccccc2)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)nc1=O)C(=O)O
• InChI: InChI=1S/C30H39N7O5S/c1-35(2)43(41,42)34-26(29(38)39)20-37-19-24(11-10-21-7-4-3-5-8-21)28(33-30(37)40)36-17-14-22(15-18-36)25-13-12-23-9-6-16-31-27(23)32-25/h3-5,7-8,12-13,19,22,26,34H,6,9-11,14-18,20H2,1-2H3,(H,31,32)(H,38,39)/t26-/m0/s1
• InChIKey: PFVSYLFJBQHXNW-SANMLTNESA-N
• XLogP: 2.01
• TPSA: 149.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.75
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylsulfamoylamino)-3-[2-oxo-5-(2-phenylethyl)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-1-yl]propanoic acid?

The IUPAC name of (2S)-2-(dimethylsulfamoylamino)-3-[2-oxo-5-(2-phenylethyl)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-1-yl]propanoic acid (CID 70033343) is (2S)-2-(dimethylsulfamoylamino)-3-[2-oxo-5-(2-phenylethyl)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-1-yl]propanoic acid.

What is the SMILES notation for (2S)-2-(dimethylsulfamoylamino)-3-[2-oxo-5-(2-phenylethyl)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-1-yl]propanoic acid?

The canonical SMILES for (2S)-2-(dimethylsulfamoylamino)-3-[2-oxo-5-(2-phenylethyl)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-1-yl]propanoic acid is CN(C)S(=O)(=O)N[C@@H](Cn1cc(CCc2ccccc2)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)nc1=O)C(=O)O.

What is the InChIKey of (2S)-2-(dimethylsulfamoylamino)-3-[2-oxo-5-(2-phenylethyl)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-1-yl]propanoic acid?

The InChIKey is PFVSYLFJBQHXNW-SANMLTNESA-N. The full InChI is InChI=1S/C30H39N7O5S/c1-35(2)43(41,42)34-26(29(38)39)20-37-19-24(11-10-21-7-4-3-5-8-21)28(33-30(37)40)36-17-14-22(15-18-36)25-13-12-23-9-6-16-31-27(23)32-25/h3-5,7-8,12-13,19,22,26,34H,6,9-11,14-18,20H2,1-2H3,(H,31,32)(H,38,39)/t26-/m0/s1.

What are the key properties of (2S)-2-(dimethylsulfamoylamino)-3-[2-oxo-5-(2-phenylethyl)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-1-yl]propanoic acid?

(2S)-2-(dimethylsulfamoylamino)-3-[2-oxo-5-(2-phenylethyl)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-1-yl]propanoic acid has a molecular weight of 609.75 g/mol, XLogP of 2.01, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(dimethylsulfamoylamino)-3-[2-oxo-5-(2-phenylethyl)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-1-yl]propanoic acid is sourced from PubChem (CID 70033343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).