2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pyrazol-1-yl]-2-naphthalen-2-ylacetic acid

C34H39N5O7 — CID 59975999

About 2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pyrazol-1-yl]-2-naphthalen-2-ylacetic acid

2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pyrazol-1-yl]-2-naphthalen-2-ylacetic acid (PubChem CID 59975999) has the molecular formula C34H39N5O7 and a molecular weight of 629.71 g/mol. Its IUPAC name is 2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pyrazol-1-yl]-2-naphthalen-2-ylacetic acid.

Molecular Properties

• Compound Name: 2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pyrazol-1-yl]-2-naphthalen-2-ylacetic acid
• PubChem CID: 59975999
• Molecular Formula: C34H39N5O7
• Molecular Weight: 629.71 g/mol
• Exact Mass: 629.28
• IUPAC Name: 2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pyrazol-1-yl]-2-naphthalen-2-ylacetic acid
• SMILES: CC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cnn(C(C(=O)O)c2ccc3ccccc3c2)c1
• InChI: InChI=1S/C34H39N5O7/c1-33(2,3)46-32(44)38-34(4,5)31(43)37-27(21-45-20-22-11-7-6-8-12-22)29(40)36-26-18-35-39(19-26)28(30(41)42)25-16-15-23-13-9-10-14-24(23)17-25/h6-19,27-28H,20-21H2,1-5H3,(H,36,40)(H,37,43)(H,38,44)(H,41,42)/t27-,28?/m1/s1
• InChIKey: WTDSWKAPJXEKHX-QXPUDEPPSA-N
• XLogP: 4.65
• TPSA: 160.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.71
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pyrazol-1-yl]-2-naphthalen-2-ylacetic acid?

The IUPAC name of 2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pyrazol-1-yl]-2-naphthalen-2-ylacetic acid (CID 59975999) is 2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pyrazol-1-yl]-2-naphthalen-2-ylacetic acid.

What is the SMILES notation for 2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pyrazol-1-yl]-2-naphthalen-2-ylacetic acid?

The canonical SMILES for 2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pyrazol-1-yl]-2-naphthalen-2-ylacetic acid is CC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cnn(C(C(=O)O)c2ccc3ccccc3c2)c1.

What is the InChIKey of 2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pyrazol-1-yl]-2-naphthalen-2-ylacetic acid?

The InChIKey is WTDSWKAPJXEKHX-QXPUDEPPSA-N. The full InChI is InChI=1S/C34H39N5O7/c1-33(2,3)46-32(44)38-34(4,5)31(43)37-27(21-45-20-22-11-7-6-8-12-22)29(40)36-26-18-35-39(19-26)28(30(41)42)25-16-15-23-13-9-10-14-24(23)17-25/h6-19,27-28H,20-21H2,1-5H3,(H,36,40)(H,37,43)(H,38,44)(H,41,42)/t27-,28?/m1/s1.

What are the key properties of 2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pyrazol-1-yl]-2-naphthalen-2-ylacetic acid?

2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pyrazol-1-yl]-2-naphthalen-2-ylacetic acid has a molecular weight of 629.71 g/mol, XLogP of 4.65, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pyrazol-1-yl]-2-naphthalen-2-ylacetic acid is sourced from PubChem (CID 59975999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).