2-[[6-[1-amino-2-[4-(1-methoxycyclopropyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C29H34N4O7S — CID 70815411

About 2-[[6-[1-amino-2-[4-(1-methoxycyclopropyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[[6-[1-amino-2-[4-(1-methoxycyclopropyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 70815411) has the molecular formula C29H34N4O7S and a molecular weight of 582.68 g/mol. Its IUPAC name is 2-[[6-[1-amino-2-[4-(1-methoxycyclopropyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[1-amino-2-[4-(1-methoxycyclopropyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• PubChem CID: 70815411
• Molecular Formula: C29H34N4O7S
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.21
• IUPAC Name: 2-[[6-[1-amino-2-[4-(1-methoxycyclopropyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• SMILES: COC1(c2ccc(CC(N)(c3cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n3)S(=O)(=O)c3ccccn3)cc2)CC1
• InChI: InChI=1S/C29H34N4O7S/c1-27(2,3)40-26(36)33(19-25(34)35)23-9-7-8-22(32-23)29(30,41(37,38)24-10-5-6-17-31-24)18-20-11-13-21(14-12-20)28(39-4)15-16-28/h5-14,17H,15-16,18-19,30H2,1-4H3,(H,34,35)
• InChIKey: QCSHUKADALMSKN-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 162.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-2-[4-(1-methoxycyclopropyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The IUPAC name of 2-[[6-[1-amino-2-[4-(1-methoxycyclopropyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 70815411) is 2-[[6-[1-amino-2-[4-(1-methoxycyclopropyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[6-[1-amino-2-[4-(1-methoxycyclopropyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The canonical SMILES for 2-[[6-[1-amino-2-[4-(1-methoxycyclopropyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is COC1(c2ccc(CC(N)(c3cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n3)S(=O)(=O)c3ccccn3)cc2)CC1.

What is the InChIKey of 2-[[6-[1-amino-2-[4-(1-methoxycyclopropyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The InChIKey is QCSHUKADALMSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O7S/c1-27(2,3)40-26(36)33(19-25(34)35)23-9-7-8-22(32-23)29(30,41(37,38)24-10-5-6-17-31-24)18-20-11-13-21(14-12-20)28(39-4)15-16-28/h5-14,17H,15-16,18-19,30H2,1-4H3,(H,34,35).

What are the key properties of 2-[[6-[1-amino-2-[4-(1-methoxycyclopropyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

2-[[6-[1-amino-2-[4-(1-methoxycyclopropyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 582.68 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[1-amino-2-[4-(1-methoxycyclopropyl)phenyl]-1-pyridin-2-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 70815411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).