tert-butyl N-pyridin-2-ylcarbamate;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoic acid;2,6-dichlorobenzoyl chloride;N,N-diethylethanamine;methyl (2S)-2-amino-3-(3-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(3-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]phenyl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(3-propoxyphenyl)propanoate;propan-1-ol

C125H141Cl11N12O25 — CID 158396609

About tert-butyl N-pyridin-2-ylcarbamate;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoic acid;2,6-dichlorobenzoyl chloride;N,N-diethylethanamine;methyl (2S)-2-amino-3-(3-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(3-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]phenyl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(3-propoxyphenyl)propanoate;propan-1-ol

tert-butyl N-pyridin-2-ylcarbamate;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoic acid;2,6-dichlorobenzoyl chloride;N,N-diethylethanamine;methyl (2S)-2-amino-3-(3-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(3-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]phenyl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(3-propoxyphenyl)propanoate;propan-1-ol (PubChem CID 158396609) has the molecular formula C125H141Cl11N12O25 and a molecular weight of 2601.54 g/mol. Its IUPAC name is tert-butyl N-pyridin-2-ylcarbamate;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoic acid;2,6-dichlorobenzoyl chloride;N,N-diethylethanamine;methyl (2S)-2-amino-3-(3-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(3-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]phenyl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(3-propoxyphenyl)propanoate;propan-1-ol.

Molecular Properties

• Compound Name: tert-butyl N-pyridin-2-ylcarbamate;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoic acid;2,6-dichlorobenzoyl chloride;N,N-diethylethanamine;methyl (2S)-2-amino-3-(3-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(3-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]phenyl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(3-propoxyphenyl)propanoate;propan-1-ol
• PubChem CID: 158396609
• Molecular Formula: C125H141Cl11N12O25
• Molecular Weight: 2601.54 g/mol
• Exact Mass: 2594.67
• IUPAC Name: tert-butyl N-pyridin-2-ylcarbamate;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoic acid;2,6-dichlorobenzoyl chloride;N,N-diethylethanamine;methyl (2S)-2-amino-3-(3-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(3-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]phenyl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(3-propoxyphenyl)propanoate;propan-1-ol
• SMILES: CC(C)(C)OC(=O)Nc1ccccn1.CCCO.CCCOc1cccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)OC)c1.CCN(CC)CC.COC(=O)[C@@H](N)Cc1cccc(O)c1.COC(=O)[C@H](Cc1cccc(O)c1)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1cccc(OCCN(C(=O)OC(C)(C)C)c2ccccn2)c1)NC(=O)c1c(Cl)cccc1Cl.O=C(Cl)c1c(Cl)cccc1Cl.O=C(N[C@@H](Cc1cccc(OCCNc2ccccn2)c1)C(=O)O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C29H31Cl2N3O6.C23H21Cl2N3O4.C20H21Cl2NO4.C17H15Cl2NO4.C10H14N2O2.C10H13NO3.C7H3Cl3O.C6H15N.C3H8O/c1-29(2,3)40-28(37)34(24-13-5-6-14-32-24)15-16-39-20-10-7-9-19(17-20)18-23(27(36)38-4)33-26(35)25-21(30)11-8-12-22(25)31;24-17-7-4-8-18(25)21(17)22(29)28-19(23(30)31)14-15-5-3-6-16(13-15)32-12-11-27-20-9-1-2-10-26-20;1-3-10-27-14-7-4-6-13(11-14)12-17(20(25)26-2)23-19(24)18-15(21)8-5-9-16(18)22;1-24-17(23)14(9-10-4-2-5-11(21)8-10)20-16(22)15-12(18)6-3-7-13(15)19;1-10(2,3)14-9(13)12-8-6-4-5-7-11-8;1-14-10(13)9(11)6-7-3-2-4-8(12)5-7;8-4-2-1-3-5(9)6(4)7(10)11;1-4-7(5-2)6-3;1-2-3-4/h5-14,17,23H,15-16,18H2,1-4H3,(H,33,35);1-10,13,19H,11-12,14H2,(H,26,27)(H,28,29)(H,30,31);4-9,11,17H,3,10,12H2,1-2H3,(H,23,24);2-8,14,21H,9H2,1H3,(H,20,22);4-7H,1-3H3,(H,11,12,13);2-5,9,12H,6,11H2,1H3;1-3H;4-6H2,1-3H3;4H,2-3H2,1H3/t23-;19-;17-;14-;;9-;;;/m0000.0.../s1
• InChIKey: GXPRYDPTKIOOPC-UCNHTYJISA-N
• XLogP: 25.51
• TPSA: 512.18 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 42
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2601.54
LogP ≤ 5	25.51
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-pyridin-2-ylcarbamate;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoic acid;2,6-dichlorobenzoyl chloride;N,N-diethylethanamine;methyl (2S)-2-amino-3-(3-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(3-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]phenyl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(3-propoxyphenyl)propanoate;propan-1-ol?

The IUPAC name of tert-butyl N-pyridin-2-ylcarbamate;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoic acid;2,6-dichlorobenzoyl chloride;N,N-diethylethanamine;methyl (2S)-2-amino-3-(3-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(3-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]phenyl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(3-propoxyphenyl)propanoate;propan-1-ol (CID 158396609) is tert-butyl N-pyridin-2-ylcarbamate;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoic acid;2,6-dichlorobenzoyl chloride;N,N-diethylethanamine;methyl (2S)-2-amino-3-(3-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(3-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]phenyl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(3-propoxyphenyl)propanoate;propan-1-ol.

What is the SMILES notation for tert-butyl N-pyridin-2-ylcarbamate;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoic acid;2,6-dichlorobenzoyl chloride;N,N-diethylethanamine;methyl (2S)-2-amino-3-(3-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(3-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]phenyl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(3-propoxyphenyl)propanoate;propan-1-ol?

The canonical SMILES for tert-butyl N-pyridin-2-ylcarbamate;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoic acid;2,6-dichlorobenzoyl chloride;N,N-diethylethanamine;methyl (2S)-2-amino-3-(3-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(3-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]phenyl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(3-propoxyphenyl)propanoate;propan-1-ol is CC(C)(C)OC(=O)Nc1ccccn1.CCCO.CCCOc1cccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)OC)c1.CCN(CC)CC.COC(=O)[C@@H](N)Cc1cccc(O)c1.COC(=O)[C@H](Cc1cccc(O)c1)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1cccc(OCCN(C(=O)OC(C)(C)C)c2ccccn2)c1)NC(=O)c1c(Cl)cccc1Cl.O=C(Cl)c1c(Cl)cccc1Cl.O=C(N[C@@H](Cc1cccc(OCCNc2ccccn2)c1)C(=O)O)c1c(Cl)cccc1Cl.

What is the InChIKey of tert-butyl N-pyridin-2-ylcarbamate;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoic acid;2,6-dichlorobenzoyl chloride;N,N-diethylethanamine;methyl (2S)-2-amino-3-(3-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(3-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]phenyl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(3-propoxyphenyl)propanoate;propan-1-ol?

The InChIKey is GXPRYDPTKIOOPC-UCNHTYJISA-N. The full InChI is InChI=1S/C29H31Cl2N3O6.C23H21Cl2N3O4.C20H21Cl2NO4.C17H15Cl2NO4.C10H14N2O2.C10H13NO3.C7H3Cl3O.C6H15N.C3H8O/c1-29(2,3)40-28(37)34(24-13-5-6-14-32-24)15-16-39-20-10-7-9-19(17-20)18-23(27(36)38-4)33-26(35)25-21(30)11-8-12-22(25)31;24-17-7-4-8-18(25)21(17)22(29)28-19(23(30)31)14-15-5-3-6-16(13-15)32-12-11-27-20-9-1-2-10-26-20;1-3-10-27-14-7-4-6-13(11-14)12-17(20(25)26-2)23-19(24)18-15(21)8-5-9-16(18)22;1-24-17(23)14(9-10-4-2-5-11(21)8-10)20-16(22)15-12(18)6-3-7-13(15)19;1-10(2,3)14-9(13)12-8-6-4-5-7-11-8;1-14-10(13)9(11)6-7-3-2-4-8(12)5-7;8-4-2-1-3-5(9)6(4)7(10)11;1-4-7(5-2)6-3;1-2-3-4/h5-14,17,23H,15-16,18H2,1-4H3,(H,33,35);1-10,13,19H,11-12,14H2,(H,26,27)(H,28,29)(H,30,31);4-9,11,17H,3,10,12H2,1-2H3,(H,23,24);2-8,14,21H,9H2,1H3,(H,20,22);4-7H,1-3H3,(H,11,12,13);2-5,9,12H,6,11H2,1H3;1-3H;4-6H2,1-3H3;4H,2-3H2,1H3/t23-;19-;17-;14-;;9-;;;/m0000.0.../s1.

What are the key properties of tert-butyl N-pyridin-2-ylcarbamate;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoic acid;2,6-dichlorobenzoyl chloride;N,N-diethylethanamine;methyl (2S)-2-amino-3-(3-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(3-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]phenyl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(3-propoxyphenyl)propanoate;propan-1-ol?

tert-butyl N-pyridin-2-ylcarbamate;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoic acid;2,6-dichlorobenzoyl chloride;N,N-diethylethanamine;methyl (2S)-2-amino-3-(3-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(3-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]phenyl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(3-propoxyphenyl)propanoate;propan-1-ol has a molecular weight of 2601.54 g/mol, XLogP of 25.51, 42 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-pyridin-2-ylcarbamate;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoic acid;2,6-dichlorobenzoyl chloride;N,N-diethylethanamine;methyl (2S)-2-amino-3-(3-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(3-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]phenyl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(3-propoxyphenyl)propanoate;propan-1-ol is sourced from PubChem (CID 158396609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).