1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate;1-[3-(4-aminophenyl)-3-iminopropanoyl]oxyethyl 2-methylpropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S,3S)-2,3-dimethylpentanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-[(2S,3S)-2,3-dimethylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate

C136H165N11O34 — CID 157139874

About 1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate;1-[3-(4-aminophenyl)-3-iminopropanoyl]oxyethyl 2-methylpropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S,3S)-2,3-dimethylpentanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-[(2S,3S)-2,3-dimethylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate

1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate;1-[3-(4-aminophenyl)-3-iminopropanoyl]oxyethyl 2-methylpropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S,3S)-2,3-dimethylpentanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-[(2S,3S)-2,3-dimethylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate (PubChem CID 157139874) has the molecular formula C136H165N11O34 and a molecular weight of 2497.86 g/mol. Its IUPAC name is 1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate;1-[3-(4-aminophenyl)-3-iminopropanoyl]oxyethyl 2-methylpropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S,3S)-2,3-dimethylpentanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-[(2S,3S)-2,3-dimethylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate;1-[3-(4-aminophenyl)-3-iminopropanoyl]oxyethyl 2-methylpropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S,3S)-2,3-dimethylpentanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-[(2S,3S)-2,3-dimethylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate
• PubChem CID: 157139874
• Molecular Formula: C136H165N11O34
• Molecular Weight: 2497.86 g/mol
• Exact Mass: 2496.15
• IUPAC Name: 1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate;1-[3-(4-aminophenyl)-3-iminopropanoyl]oxyethyl 2-methylpropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S,3S)-2,3-dimethylpentanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-[(2S,3S)-2,3-dimethylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate
• SMILES: C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)[C@@H](C)[C@@H](C)CC)cc1CO.[H]/N=C(\CC(=O)OC(C)OC(=O)C(C)C)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)[C@@H](C)[C@@H](C)CC)cc1.[H]/N=C(\CC(=O)OC(C)OC(=O)C(C)C)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)[C@@H](N)[C@@H](C)CC)cc1.[H]/N=C(\CC(=O)OC(C)OC(=O)C(C)C)c1ccc(N)cc1
• InChI: InChI=1S/C46H55N3O11.C45H54N4O11.C30H36N2O8.C15H20N2O4/c1-9-26(5)27(6)45(55)59-29(8)60-46(56)42-35(17-18-39(49-42)43(53)48-23-31-11-12-31)36-21-34(24-50)32(10-2)20-37(36)40(51)19-30-13-15-33(16-14-30)38(47)22-41(52)57-28(7)58-44(54)25(3)4;1-8-25(5)40(47)44(55)59-27(7)60-45(56)41-33(16-17-37(49-41)42(53)48-22-29-10-11-29)34-20-32(23-50)30(9-2)19-35(34)38(51)18-28-12-14-31(15-13-28)36(46)21-39(52)57-26(6)58-43(54)24(3)4;1-6-16(3)17(4)29(37)39-18(5)40-30(38)26-22(10-11-25(32-26)27(34)31-14-19-8-9-19)23-13-21(15-33)20(7-2)12-24(23)28(35)36;1-9(2)15(19)21-10(3)20-14(18)8-13(17)11-4-6-12(16)7-5-11/h10,13-18,20-21,25-29,31,47,50H,2,9,11-12,19,22-24H2,1,3-8H3,(H,48,53);9,12-17,19-20,24-27,29,40,46,50H,2,8,10-11,18,21-23,47H2,1,3-7H3,(H,48,53);7,10-13,16-19,33H,2,6,8-9,14-15H2,1,3-5H3,(H,31,34)(H,35,36);4-7,9-10,17H,8,16H2,1-3H3/b47-38+;46-36+;;17-13+/t26-,27-,28?,29?;25-,26?,27?,40-;16-,17-,18?;/m000./s1
• InChIKey: AKBLWJGTKDAEKZ-ZVLBAXKVSA-N
• XLogP: 19.30
• TPSA: 697.29 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 41
• Rotatable Bonds: 61
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2497.86
LogP ≤ 5	19.30
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate;1-[3-(4-aminophenyl)-3-iminopropanoyl]oxyethyl 2-methylpropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S,3S)-2,3-dimethylpentanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-[(2S,3S)-2,3-dimethylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate?

The IUPAC name of 1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate;1-[3-(4-aminophenyl)-3-iminopropanoyl]oxyethyl 2-methylpropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S,3S)-2,3-dimethylpentanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-[(2S,3S)-2,3-dimethylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate (CID 157139874) is 1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate;1-[3-(4-aminophenyl)-3-iminopropanoyl]oxyethyl 2-methylpropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S,3S)-2,3-dimethylpentanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-[(2S,3S)-2,3-dimethylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate.

What is the SMILES notation for 1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate;1-[3-(4-aminophenyl)-3-iminopropanoyl]oxyethyl 2-methylpropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S,3S)-2,3-dimethylpentanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-[(2S,3S)-2,3-dimethylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate?

The canonical SMILES for 1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate;1-[3-(4-aminophenyl)-3-iminopropanoyl]oxyethyl 2-methylpropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S,3S)-2,3-dimethylpentanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-[(2S,3S)-2,3-dimethylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate is C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)[C@@H](C)[C@@H](C)CC)cc1CO.[H]/N=C(\CC(=O)OC(C)OC(=O)C(C)C)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)[C@@H](C)[C@@H](C)CC)cc1.[H]/N=C(\CC(=O)OC(C)OC(=O)C(C)C)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)[C@@H](N)[C@@H](C)CC)cc1.[H]/N=C(\CC(=O)OC(C)OC(=O)C(C)C)c1ccc(N)cc1.

What is the InChIKey of 1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate;1-[3-(4-aminophenyl)-3-iminopropanoyl]oxyethyl 2-methylpropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S,3S)-2,3-dimethylpentanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-[(2S,3S)-2,3-dimethylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate?

The InChIKey is AKBLWJGTKDAEKZ-ZVLBAXKVSA-N. The full InChI is InChI=1S/C46H55N3O11.C45H54N4O11.C30H36N2O8.C15H20N2O4/c1-9-26(5)27(6)45(55)59-29(8)60-46(56)42-35(17-18-39(49-42)43(53)48-23-31-11-12-31)36-21-34(24-50)32(10-2)20-37(36)40(51)19-30-13-15-33(16-14-30)38(47)22-41(52)57-28(7)58-44(54)25(3)4;1-8-25(5)40(47)44(55)59-27(7)60-45(56)41-33(16-17-37(49-41)42(53)48-22-29-10-11-29)34-20-32(23-50)30(9-2)19-35(34)38(51)18-28-12-14-31(15-13-28)36(46)21-39(52)57-26(6)58-43(54)24(3)4;1-6-16(3)17(4)29(37)39-18(5)40-30(38)26-22(10-11-25(32-26)27(34)31-14-19-8-9-19)23-13-21(15-33)20(7-2)12-24(23)28(35)36;1-9(2)15(19)21-10(3)20-14(18)8-13(17)11-4-6-12(16)7-5-11/h10,13-18,20-21,25-29,31,47,50H,2,9,11-12,19,22-24H2,1,3-8H3,(H,48,53);9,12-17,19-20,24-27,29,40,46,50H,2,8,10-11,18,21-23,47H2,1,3-7H3,(H,48,53);7,10-13,16-19,33H,2,6,8-9,14-15H2,1,3-5H3,(H,31,34)(H,35,36);4-7,9-10,17H,8,16H2,1-3H3/b47-38+;46-36+;;17-13+/t26-,27-,28?,29?;25-,26?,27?,40-;16-,17-,18?;/m000./s1.

What are the key properties of 1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate;1-[3-(4-aminophenyl)-3-iminopropanoyl]oxyethyl 2-methylpropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S,3S)-2,3-dimethylpentanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-[(2S,3S)-2,3-dimethylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate?

1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate;1-[3-(4-aminophenyl)-3-iminopropanoyl]oxyethyl 2-methylpropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S,3S)-2,3-dimethylpentanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-[(2S,3S)-2,3-dimethylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate has a molecular weight of 2497.86 g/mol, XLogP of 19.30, 61 rotatable bonds, 12 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate;1-[3-(4-aminophenyl)-3-iminopropanoyl]oxyethyl 2-methylpropanoate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S,3S)-2,3-dimethylpentanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-[(2S,3S)-2,3-dimethylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 157139874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).