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

C133H159N11O34 — CID 158324752

IUPAC1-[(2S)-2-amino-3-methylbutanoyl]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)-2,3-dimethylbutanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-[(2S)-2,3-dimethylbutanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate
SMILESC=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)[C@@H](C)C(C)C)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(C)C)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(C)C)cc1.[H]/N=C(\CC(=O)OC(C)OC(=O)C(C)C)c1ccc(N)cc1
InChIInChI=1S/C45H53N3O11.C44H52N4O11.C29H34N2O8.C15H20N2O4/c1-9-31-19-36(39(50)18-29-12-14-32(15-13-29)37(46)21-40(51)56-27(7)57-43(53)25(4)5)35(20-33(31)23-49)34-16-17-38(42(52)47-22-30-10-11-30)48-41(34)45(55)59-28(8)58-44(54)26(6)24(2)3;1-8-29-18-34(37(50)17-27-11-13-30(14-12-27)35(45)20-38(51)56-25(6)57-42(53)24(4)5)33(19-31(29)22-49)32-15-16-36(41(52)47-21-28-9-10-28)48-40(32)44(55)59-26(7)58-43(54)39(46)23(2)3;1-6-19-11-23(27(34)35)22(12-20(19)14-32)21-9-10-24(26(33)30-13-18-7-8-18)31-25(21)29(37)39-17(5)38-28(36)16(4)15(2)3;1-9(2)15(19)21-10(3)20-14(18)8-13(17)11-4-6-12(16)7-5-11/h9,12-17,19-20,24-28,30,46,49H,1,10-11,18,21-23H2,2-8H3,(H,47,52);8,11-16,18-19,23-26,28,39,45,49H,1,9-10,17,20-22,46H2,2-7H3,(H,47,52);6,9-12,15-18,32H,1,7-8,13-14H2,2-5H3,(H,30,33)(H,34,35);4-7,9-10,17H,8,16H2,1-3H3/b46-37+;45-35+;;17-13+/t26-,27?,28?;25?,26?,39-;16-,17?;/m000./s1
InChIKeyGPGSBHSLPLTPPI-LJZCFVMCSA-N
MW2455.78 g/mol
LogP18.13
Rot. Bonds58

About 1-[(2S)-2-amino-3-methylbutanoyl]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)-2,3-dimethylbutanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-[(2S)-2,3-dimethylbutanoyl]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)-2-amino-3-methylbutanoyl]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)-2,3-dimethylbutanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-[(2S)-2,3-dimethylbutanoyl]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 158324752) has the molecular formula C133H159N11O34 and a molecular weight of 2455.78 g/mol. Its IUPAC name is 1-[(2S)-2-amino-3-methylbutanoyl]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)-2,3-dimethylbutanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-[(2S)-2,3-dimethylbutanoyl]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 Name1-[(2S)-2-amino-3-methylbutanoyl]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)-2,3-dimethylbutanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-[(2S)-2,3-dimethylbutanoyl]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 CID158324752
Molecular FormulaC133H159N11O34
Molecular Weight2455.78 g/mol
Exact Mass2454.11
IUPAC Name1-[(2S)-2-amino-3-methylbutanoyl]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)-2,3-dimethylbutanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-[(2S)-2,3-dimethylbutanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate
SMILESC=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)[C@@H](C)C(C)C)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(C)C)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(C)C)cc1.[H]/N=C(\CC(=O)OC(C)OC(=O)C(C)C)c1ccc(N)cc1
InChIInChI=1S/C45H53N3O11.C44H52N4O11.C29H34N2O8.C15H20N2O4/c1-9-31-19-36(39(50)18-29-12-14-32(15-13-29)37(46)21-40(51)56-27(7)57-43(53)25(4)5)35(20-33(31)23-49)34-16-17-38(42(52)47-22-30-10-11-30)48-41(34)45(55)59-28(8)58-44(54)26(6)24(2)3;1-8-29-18-34(37(50)17-27-11-13-30(14-12-27)35(45)20-38(51)56-25(6)57-42(53)24(4)5)33(19-31(29)22-49)32-15-16-36(41(52)47-21-28-9-10-28)48-40(32)44(55)59-26(7)58-43(54)39(46)23(2)3;1-6-19-11-23(27(34)35)22(12-20(19)14-32)21-9-10-24(26(33)30-13-18-7-8-18)31-25(21)29(37)39-17(5)38-28(36)16(4)15(2)3;1-9(2)15(19)21-10(3)20-14(18)8-13(17)11-4-6-12(16)7-5-11/h9,12-17,19-20,24-28,30,46,49H,1,10-11,18,21-23H2,2-8H3,(H,47,52);8,11-16,18-19,23-26,28,39,45,49H,1,9-10,17,20-22,46H2,2-7H3,(H,47,52);6,9-12,15-18,32H,1,7-8,13-14H2,2-5H3,(H,30,33)(H,34,35);4-7,9-10,17H,8,16H2,1-3H3/b46-37+;45-35+;;17-13+/t26-,27?,28?;25?,26?,39-;16-,17?;/m000./s1
InChIKeyGPGSBHSLPLTPPI-LJZCFVMCSA-N
XLogP18.13
TPSA697.29 Ų
H-Bond Donors12
H-Bond Acceptors41
Rotatable Bonds58
Heavy Atoms178
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002455.78
LogP ≤ 518.13
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1041

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'}

Analyze 1-[(2S)-2-amino-3-methylbutanoyl]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)-2,3-dimethylbutanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-[(2S)-2,3-dimethylbutanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate with MolForge

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Related Compounds

3-[3-[4-[[2-[6-(Cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoyl]amino]phenyl]-3-iminopropanoyl]oxypropanoic acid;1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[[4-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-3-oxopropanimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate;2,2,2-trifluoroacetaldehyde
CID 157635904
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate
CID 18685325
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate
CID 18685328
Benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]benzoate
CID 22626032
Benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamoyl]benzoate
CID 22626066
[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-[[2-[(E)-2-[5-[(4-carbamimidoylphenyl)carbamoyl]-4-[6-(cyclopropylmethylcarbamoyl)-2-octadecoxycarbonyl-3-pyridinyl]-2-methoxyphenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate
CID 134479649
3-[2-[[4-[N-[1-[(2S)-2-amino-3-methylbutanoyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[[2-[(E)-2-[4-[2-carboxy-6-(cyclopropylmethylcarbamoyl)-3-pyridinyl]-2-methoxy-5-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]pyridine-2-carboxylic acid
CID 134479777
1-propan-2-yloxycarbonyloxyethyl 3-[2-[2-[4-[N-(1-aminopropan-2-yloxycarbonyl)carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 147247268
1-(2-Methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 147498457
[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate
CID 147613347
[(2S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(3-hexoxy-3-oxopropanimidoyl)phenyl]acetyl]-5-(hydroxymethyl)phenyl]pyridine-2-carboxylate
CID 147700132
1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-[N-(5-hydroxypentoxycarbonyl)carbamimidoyl]phenyl]acetyl]-5-methylphenyl]pyridine-2-carboxylate
CID 148113900

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-3-methylbutanoyl]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)-2,3-dimethylbutanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-[(2S)-2,3-dimethylbutanoyl]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)-2-amino-3-methylbutanoyl]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)-2,3-dimethylbutanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-[(2S)-2,3-dimethylbutanoyl]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 158324752) is 1-[(2S)-2-amino-3-methylbutanoyl]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)-2,3-dimethylbutanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-[(2S)-2,3-dimethylbutanoyl]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)-2-amino-3-methylbutanoyl]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)-2,3-dimethylbutanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-[(2S)-2,3-dimethylbutanoyl]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)-2-amino-3-methylbutanoyl]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)-2,3-dimethylbutanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-[(2S)-2,3-dimethylbutanoyl]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(C)C)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(C)C)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(C)C)cc1.[H]/N=C(\CC(=O)OC(C)OC(=O)C(C)C)c1ccc(N)cc1.
What is the InChIKey of 1-[(2S)-2-amino-3-methylbutanoyl]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)-2,3-dimethylbutanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-[(2S)-2,3-dimethylbutanoyl]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 GPGSBHSLPLTPPI-LJZCFVMCSA-N. The full InChI is InChI=1S/C45H53N3O11.C44H52N4O11.C29H34N2O8.C15H20N2O4/c1-9-31-19-36(39(50)18-29-12-14-32(15-13-29)37(46)21-40(51)56-27(7)57-43(53)25(4)5)35(20-33(31)23-49)34-16-17-38(42(52)47-22-30-10-11-30)48-41(34)45(55)59-28(8)58-44(54)26(6)24(2)3;1-8-29-18-34(37(50)17-27-11-13-30(14-12-27)35(45)20-38(51)56-25(6)57-42(53)24(4)5)33(19-31(29)22-49)32-15-16-36(41(52)47-21-28-9-10-28)48-40(32)44(55)59-26(7)58-43(54)39(46)23(2)3;1-6-19-11-23(27(34)35)22(12-20(19)14-32)21-9-10-24(26(33)30-13-18-7-8-18)31-25(21)29(37)39-17(5)38-28(36)16(4)15(2)3;1-9(2)15(19)21-10(3)20-14(18)8-13(17)11-4-6-12(16)7-5-11/h9,12-17,19-20,24-28,30,46,49H,1,10-11,18,21-23H2,2-8H3,(H,47,52);8,11-16,18-19,23-26,28,39,45,49H,1,9-10,17,20-22,46H2,2-7H3,(H,47,52);6,9-12,15-18,32H,1,7-8,13-14H2,2-5H3,(H,30,33)(H,34,35);4-7,9-10,17H,8,16H2,1-3H3/b46-37+;45-35+;;17-13+/t26-,27?,28?;25?,26?,39-;16-,17?;/m000./s1.
What are the key properties of 1-[(2S)-2-amino-3-methylbutanoyl]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)-2,3-dimethylbutanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-[(2S)-2,3-dimethylbutanoyl]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)-2-amino-3-methylbutanoyl]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)-2,3-dimethylbutanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-[(2S)-2,3-dimethylbutanoyl]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 2455.78 g/mol, XLogP of 18.13, 58 rotatable bonds, 12 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-3-methylbutanoyl]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)-2,3-dimethylbutanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;1-[(2S)-2,3-dimethylbutanoyl]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 158324752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).