ethyl (3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]ethylamino]-3-pyridin-3-ylpropanoate

C28H41N5O4 — CID 10907367

About ethyl (3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]ethylamino]-3-pyridin-3-ylpropanoate

ethyl (3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]ethylamino]-3-pyridin-3-ylpropanoate (PubChem CID 10907367) has the molecular formula C28H41N5O4 and a molecular weight of 511.67 g/mol. Its IUPAC name is ethyl (3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]ethylamino]-3-pyridin-3-ylpropanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]ethylamino]-3-pyridin-3-ylpropanoate
• PubChem CID: 10907367
• Molecular Formula: C28H41N5O4
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.32
• IUPAC Name: ethyl (3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]ethylamino]-3-pyridin-3-ylpropanoate
• SMILES: CCOC(=O)C[C@H](NCCN(CCCc1ccc2c(n1)NCCC2)C(=O)OC(C)(C)C)c1cccnc1
• InChI: InChI=1S/C28H41N5O4/c1-5-36-25(34)19-24(22-10-6-14-29-20-22)30-16-18-33(27(35)37-28(2,3)4)17-8-11-23-13-12-21-9-7-15-31-26(21)32-23/h6,10,12-14,20,24,30H,5,7-9,11,15-19H2,1-4H3,(H,31,32)/t24-/m0/s1
• InChIKey: DENHDEAQSCBHJR-DEOSSOPVSA-N
• XLogP: 4.29
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]ethylamino]-3-pyridin-3-ylpropanoate?

The IUPAC name of ethyl (3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]ethylamino]-3-pyridin-3-ylpropanoate (CID 10907367) is ethyl (3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]ethylamino]-3-pyridin-3-ylpropanoate.

What is the SMILES notation for ethyl (3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]ethylamino]-3-pyridin-3-ylpropanoate?

The canonical SMILES for ethyl (3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]ethylamino]-3-pyridin-3-ylpropanoate is CCOC(=O)C[C@H](NCCN(CCCc1ccc2c(n1)NCCC2)C(=O)OC(C)(C)C)c1cccnc1.

What is the InChIKey of ethyl (3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]ethylamino]-3-pyridin-3-ylpropanoate?

The InChIKey is DENHDEAQSCBHJR-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H41N5O4/c1-5-36-25(34)19-24(22-10-6-14-29-20-22)30-16-18-33(27(35)37-28(2,3)4)17-8-11-23-13-12-21-9-7-15-31-26(21)32-23/h6,10,12-14,20,24,30H,5,7-9,11,15-19H2,1-4H3,(H,31,32)/t24-/m0/s1.

What are the key properties of ethyl (3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]ethylamino]-3-pyridin-3-ylpropanoate?

ethyl (3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]ethylamino]-3-pyridin-3-ylpropanoate has a molecular weight of 511.67 g/mol, XLogP of 4.29, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]ethylamino]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 10907367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).