tert-butyl (2S)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(ethenylamino)methylideneamino]butanoate;molecular hydrogen

C27H48N6O3 — CID 153342618

About tert-butyl (2S)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(ethenylamino)methylideneamino]butanoate;molecular hydrogen

tert-butyl (2S)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(ethenylamino)methylideneamino]butanoate;molecular hydrogen (PubChem CID 153342618) has the molecular formula C27H48N6O3 and a molecular weight of 504.72 g/mol. Its IUPAC name is tert-butyl (2S)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(ethenylamino)methylideneamino]butanoate;molecular hydrogen.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(ethenylamino)methylideneamino]butanoate;molecular hydrogen
• PubChem CID: 153342618
• Molecular Formula: C27H48N6O3
• Molecular Weight: 504.72 g/mol
• Exact Mass: 504.38
• IUPAC Name: tert-butyl (2S)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(ethenylamino)methylideneamino]butanoate;molecular hydrogen
• SMILES: C=CN/C=N/[C@@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCNC(C)=O)C(=O)OC(C)(C)C.[H][H].[H][H]
• InChI: InChI=1S/C27H44N6O3.2H2/c1-6-28-20-31-24(26(35)36-27(3,4)5)14-18-33(19-16-29-21(2)34)17-8-7-11-23-13-12-22-10-9-15-30-25(22)32-23;;/h6,12-13,20,24H,1,7-11,14-19H2,2-5H3,(H,28,31)(H,29,34)(H,30,32);2*1H/t24-;;/m0../s1
• InChIKey: TYECOOYRTNACDL-ASMAMLKCSA-N
• XLogP: 3.55
• TPSA: 107.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.72
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(ethenylamino)methylideneamino]butanoate;molecular hydrogen?

The IUPAC name of tert-butyl (2S)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(ethenylamino)methylideneamino]butanoate;molecular hydrogen (CID 153342618) is tert-butyl (2S)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(ethenylamino)methylideneamino]butanoate;molecular hydrogen.

What is the SMILES notation for tert-butyl (2S)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(ethenylamino)methylideneamino]butanoate;molecular hydrogen?

The canonical SMILES for tert-butyl (2S)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(ethenylamino)methylideneamino]butanoate;molecular hydrogen is C=CN/C=N/[C@@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCNC(C)=O)C(=O)OC(C)(C)C.[H][H].[H][H].

What is the InChIKey of tert-butyl (2S)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(ethenylamino)methylideneamino]butanoate;molecular hydrogen?

The InChIKey is TYECOOYRTNACDL-ASMAMLKCSA-N. The full InChI is InChI=1S/C27H44N6O3.2H2/c1-6-28-20-31-24(26(35)36-27(3,4)5)14-18-33(19-16-29-21(2)34)17-8-7-11-23-13-12-22-10-9-15-30-25(22)32-23;;/h6,12-13,20,24H,1,7-11,14-19H2,2-5H3,(H,28,31)(H,29,34)(H,30,32);2*1H/t24-;;/m0../s1.

What are the key properties of tert-butyl (2S)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(ethenylamino)methylideneamino]butanoate;molecular hydrogen?

tert-butyl (2S)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(ethenylamino)methylideneamino]butanoate;molecular hydrogen has a molecular weight of 504.72 g/mol, XLogP of 3.55, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(ethenylamino)methylideneamino]butanoate;molecular hydrogen is sourced from PubChem (CID 153342618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).