5-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-8-hydroxy-7-N-[2-(1H-indol-3-yl)ethyl]-1,6-naphthyridine-5,7-dicarboxamide

C29H26N6O4 — CID 86280628

About 5-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-8-hydroxy-7-N-[2-(1H-indol-3-yl)ethyl]-1,6-naphthyridine-5,7-dicarboxamide

5-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-8-hydroxy-7-N-[2-(1H-indol-3-yl)ethyl]-1,6-naphthyridine-5,7-dicarboxamide (PubChem CID 86280628) has the molecular formula C29H26N6O4 and a molecular weight of 522.57 g/mol. Its IUPAC name is 5-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-8-hydroxy-7-N-[2-(1H-indol-3-yl)ethyl]-1,6-naphthyridine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-8-hydroxy-7-N-[2-(1H-indol-3-yl)ethyl]-1,6-naphthyridine-5,7-dicarboxamide
• PubChem CID: 86280628
• Molecular Formula: C29H26N6O4
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.20
• IUPAC Name: 5-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-8-hydroxy-7-N-[2-(1H-indol-3-yl)ethyl]-1,6-naphthyridine-5,7-dicarboxamide
• SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc(C(=O)NCCc2c[nH]c3ccccc23)c(O)c2ncccc12
• InChI: InChI=1S/C29H26N6O4/c30-27(37)22(15-17-7-2-1-3-8-17)34-29(39)24-20-10-6-13-31-23(20)26(36)25(35-24)28(38)32-14-12-18-16-33-21-11-5-4-9-19(18)21/h1-11,13,16,22,33,36H,12,14-15H2,(H2,30,37)(H,32,38)(H,34,39)/t22-/m0/s1
• InChIKey: PCNLPRFBGYYSCC-QFIPXVFZSA-N
• XLogP: 2.62
• TPSA: 163.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-8-hydroxy-7-N-[2-(1H-indol-3-yl)ethyl]-1,6-naphthyridine-5,7-dicarboxamide?

The IUPAC name of 5-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-8-hydroxy-7-N-[2-(1H-indol-3-yl)ethyl]-1,6-naphthyridine-5,7-dicarboxamide (CID 86280628) is 5-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-8-hydroxy-7-N-[2-(1H-indol-3-yl)ethyl]-1,6-naphthyridine-5,7-dicarboxamide.

What is the SMILES notation for 5-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-8-hydroxy-7-N-[2-(1H-indol-3-yl)ethyl]-1,6-naphthyridine-5,7-dicarboxamide?

The canonical SMILES for 5-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-8-hydroxy-7-N-[2-(1H-indol-3-yl)ethyl]-1,6-naphthyridine-5,7-dicarboxamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc(C(=O)NCCc2c[nH]c3ccccc23)c(O)c2ncccc12.

What is the InChIKey of 5-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-8-hydroxy-7-N-[2-(1H-indol-3-yl)ethyl]-1,6-naphthyridine-5,7-dicarboxamide?

The InChIKey is PCNLPRFBGYYSCC-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H26N6O4/c30-27(37)22(15-17-7-2-1-3-8-17)34-29(39)24-20-10-6-13-31-23(20)26(36)25(35-24)28(38)32-14-12-18-16-33-21-11-5-4-9-19(18)21/h1-11,13,16,22,33,36H,12,14-15H2,(H2,30,37)(H,32,38)(H,34,39)/t22-/m0/s1.

What are the key properties of 5-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-8-hydroxy-7-N-[2-(1H-indol-3-yl)ethyl]-1,6-naphthyridine-5,7-dicarboxamide?

5-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-8-hydroxy-7-N-[2-(1H-indol-3-yl)ethyl]-1,6-naphthyridine-5,7-dicarboxamide has a molecular weight of 522.57 g/mol, XLogP of 2.62, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-8-hydroxy-7-N-[2-(1H-indol-3-yl)ethyl]-1,6-naphthyridine-5,7-dicarboxamide is sourced from PubChem (CID 86280628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).