2-(phenylmethoxycarbonylamino)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)indazol-2-yl]propanoic acid

C27H27N5O5 — CID 134498492

About 2-(phenylmethoxycarbonylamino)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)indazol-2-yl]propanoic acid

2-(phenylmethoxycarbonylamino)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)indazol-2-yl]propanoic acid (PubChem CID 134498492) has the molecular formula C27H27N5O5 and a molecular weight of 501.54 g/mol. Its IUPAC name is 2-(phenylmethoxycarbonylamino)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)indazol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-(phenylmethoxycarbonylamino)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)indazol-2-yl]propanoic acid
• PubChem CID: 134498492
• Molecular Formula: C27H27N5O5
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.20
• IUPAC Name: 2-(phenylmethoxycarbonylamino)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)indazol-2-yl]propanoic acid
• SMILES: O=C(NC(Cn1cc2cc(OCc3ccc4c(n3)NCCC4)ccc2n1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C27H27N5O5/c33-26(34)24(30-27(35)37-16-18-5-2-1-3-6-18)15-32-14-20-13-22(10-11-23(20)31-32)36-17-21-9-8-19-7-4-12-28-25(19)29-21/h1-3,5-6,8-11,13-14,24H,4,7,12,15-17H2,(H,28,29)(H,30,35)(H,33,34)
• InChIKey: GTCYHEBCPBFIIH-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 127.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(phenylmethoxycarbonylamino)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)indazol-2-yl]propanoic acid?

The IUPAC name of 2-(phenylmethoxycarbonylamino)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)indazol-2-yl]propanoic acid (CID 134498492) is 2-(phenylmethoxycarbonylamino)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)indazol-2-yl]propanoic acid.

What is the SMILES notation for 2-(phenylmethoxycarbonylamino)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)indazol-2-yl]propanoic acid?

The canonical SMILES for 2-(phenylmethoxycarbonylamino)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)indazol-2-yl]propanoic acid is O=C(NC(Cn1cc2cc(OCc3ccc4c(n3)NCCC4)ccc2n1)C(=O)O)OCc1ccccc1.

What is the InChIKey of 2-(phenylmethoxycarbonylamino)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)indazol-2-yl]propanoic acid?

The InChIKey is GTCYHEBCPBFIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5/c33-26(34)24(30-27(35)37-16-18-5-2-1-3-6-18)15-32-14-20-13-22(10-11-23(20)31-32)36-17-21-9-8-19-7-4-12-28-25(19)29-21/h1-3,5-6,8-11,13-14,24H,4,7,12,15-17H2,(H,28,29)(H,30,35)(H,33,34).

What are the key properties of 2-(phenylmethoxycarbonylamino)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)indazol-2-yl]propanoic acid?

2-(phenylmethoxycarbonylamino)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)indazol-2-yl]propanoic acid has a molecular weight of 501.54 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(phenylmethoxycarbonylamino)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)indazol-2-yl]propanoic acid is sourced from PubChem (CID 134498492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).