tert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;tert-butyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate;2-chloro-4-pyridin-4-ylpyridine;(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid

C98H134ClF3N18O9 — CID 161499453

About tert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;tert-butyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate;2-chloro-4-pyridin-4-ylpyridine;(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid

tert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;tert-butyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate;2-chloro-4-pyridin-4-ylpyridine;(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid (PubChem CID 161499453) has the molecular formula C98H134ClF3N18O9 and a molecular weight of 1800.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;tert-butyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate;2-chloro-4-pyridin-4-ylpyridine;(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;tert-butyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate;2-chloro-4-pyridin-4-ylpyridine;(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid
• PubChem CID: 161499453
• Molecular Formula: C98H134ClF3N18O9
• Molecular Weight: 1800.71 g/mol
• Exact Mass: 1799.02
• IUPAC Name: tert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;tert-butyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate;2-chloro-4-pyridin-4-ylpyridine;(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid
• SMILES: COC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](N)C(=O)OC(C)(C)C.COC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cc(-c2ccncc2)ccn1)C(=O)O.COC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cc(-c2ccncc2)ccn1)C(=O)OC(C)(C)C.Clc1cc(-c2ccncc2)ccn1
• InChI: InChI=1S/C34H47FN6O3.C30H39FN6O3.C24H41FN4O3.C10H7ClN2/c1-34(2,3)44-33(42)30(40-31-22-27(14-19-37-31)25-12-17-36-18-13-25)15-21-41(23-28(35)24-43-4)20-6-5-9-29-11-10-26-8-7-16-38-32(26)39-29;1-40-21-25(31)20-37(17-3-2-6-26-8-7-23-5-4-13-34-29(23)35-26)18-12-27(30(38)39)36-28-19-24(11-16-33-28)22-9-14-32-15-10-22;1-24(2,3)32-23(30)21(26)12-15-29(16-19(25)17-31-4)14-6-5-9-20-11-10-18-8-7-13-27-22(18)28-20;11-10-7-9(3-6-13-10)8-1-4-12-5-2-8/h10-14,17-19,22,28,30H,5-9,15-16,20-21,23-24H2,1-4H3,(H,37,40)(H,38,39);7-11,14-16,19,25,27H,2-6,12-13,17-18,20-21H2,1H3,(H,33,36)(H,34,35)(H,38,39);10-11,19,21H,5-9,12-17,26H2,1-4H3,(H,27,28);1-7H/t28-,30-;25-,27-;19-,21-;/m000./s1
• InChIKey: WGQJUCKHDRVANL-XJDDTESPSA-N
• XLogP: 16.08
• TPSA: 329.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 46
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1800.71
LogP ≤ 5	16.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;tert-butyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate;2-chloro-4-pyridin-4-ylpyridine;(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid?

The IUPAC name of tert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;tert-butyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate;2-chloro-4-pyridin-4-ylpyridine;(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid (CID 161499453) is tert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;tert-butyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate;2-chloro-4-pyridin-4-ylpyridine;(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid.

What is the SMILES notation for tert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;tert-butyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate;2-chloro-4-pyridin-4-ylpyridine;(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid?

The canonical SMILES for tert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;tert-butyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate;2-chloro-4-pyridin-4-ylpyridine;(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid is COC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](N)C(=O)OC(C)(C)C.COC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cc(-c2ccncc2)ccn1)C(=O)O.COC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cc(-c2ccncc2)ccn1)C(=O)OC(C)(C)C.Clc1cc(-c2ccncc2)ccn1.

What is the InChIKey of tert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;tert-butyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate;2-chloro-4-pyridin-4-ylpyridine;(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid?

The InChIKey is WGQJUCKHDRVANL-XJDDTESPSA-N. The full InChI is InChI=1S/C34H47FN6O3.C30H39FN6O3.C24H41FN4O3.C10H7ClN2/c1-34(2,3)44-33(42)30(40-31-22-27(14-19-37-31)25-12-17-36-18-13-25)15-21-41(23-28(35)24-43-4)20-6-5-9-29-11-10-26-8-7-16-38-32(26)39-29;1-40-21-25(31)20-37(17-3-2-6-26-8-7-23-5-4-13-34-29(23)35-26)18-12-27(30(38)39)36-28-19-24(11-16-33-28)22-9-14-32-15-10-22;1-24(2,3)32-23(30)21(26)12-15-29(16-19(25)17-31-4)14-6-5-9-20-11-10-18-8-7-13-27-22(18)28-20;11-10-7-9(3-6-13-10)8-1-4-12-5-2-8/h10-14,17-19,22,28,30H,5-9,15-16,20-21,23-24H2,1-4H3,(H,37,40)(H,38,39);7-11,14-16,19,25,27H,2-6,12-13,17-18,20-21H2,1H3,(H,33,36)(H,34,35)(H,38,39);10-11,19,21H,5-9,12-17,26H2,1-4H3,(H,27,28);1-7H/t28-,30-;25-,27-;19-,21-;/m000./s1.

What are the key properties of tert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;tert-butyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate;2-chloro-4-pyridin-4-ylpyridine;(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid?

tert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;tert-butyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate;2-chloro-4-pyridin-4-ylpyridine;(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid has a molecular weight of 1800.71 g/mol, XLogP of 16.08, 46 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-amino-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;tert-butyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate;2-chloro-4-pyridin-4-ylpyridine;(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid is sourced from PubChem (CID 161499453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).