1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate

C127H147N11O34 — CID 158139452

IUPAC1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
SMILESC=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](C)[C@@H](C)CC)cc1CO.[H]/N=C(\CC(=O)OC(C)OC(C)=O)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](C)[C@@H](C)CC)cc1.[H]/N=C(\CC(=O)OC(C)OC(C)=O)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](N)[C@@H](C)CC)cc1.[H]/N=C(\CC(=O)OC(C)OC(C)=O)c1ccc(N)cc1
InChIInChI=1S/C43H49N3O11.C42H48N4O11.C29H34N2O8.C13H16N2O4/c1-7-24(3)25(4)42(52)54-23-55-43(53)40-33(15-16-37(46-40)41(51)45-21-29-9-10-29)34-19-32(22-47)30(8-2)18-35(34)38(49)17-28-11-13-31(14-12-28)36(44)20-39(50)57-27(6)56-26(5)48;1-6-23(3)38(44)41(52)54-22-55-42(53)39-31(14-15-35(46-39)40(51)45-20-27-8-9-27)32-18-30(21-47)28(7-2)17-33(32)36(49)16-26-10-12-29(13-11-26)34(43)19-37(50)57-25(5)56-24(4)48;1-5-16(3)17(4)28(36)38-15-39-29(37)25-21(9-10-24(31-25)26(33)30-13-18-7-8-18)22-12-20(14-32)19(6-2)11-23(22)27(34)35;1-8(16)18-9(2)19-13(17)7-12(15)10-3-5-11(14)6-4-10/h8,11-16,18-19,24-25,27,29,44,47H,2,7,9-10,17,20-23H2,1,3-6H3,(H,45,51);7,10-15,17-18,23,25,27,38,43,47H,2,6,8-9,16,19-22,44H2,1,3-5H3,(H,45,51);6,9-12,16-18,32H,2,5,7-8,13-15H2,1,3-4H3,(H,30,33)(H,34,35);3-6,9,15H,7,14H2,1-2H3/b44-36+;43-34+;;15-12+/t24-,25-,27?;23-,25?,38-;16-,17-;/m000./s1
InChIKeyFTTJRYZAMUGXGS-BEGBLXDMSA-N
MW2371.62 g/mol
LogP16.23
Rot. Bonds58

About 1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate

1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (PubChem CID 158139452) has the molecular formula C127H147N11O34 and a molecular weight of 2371.62 g/mol. Its IUPAC name is 1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
PubChem CID158139452
Molecular FormulaC127H147N11O34
Molecular Weight2371.62 g/mol
Exact Mass2370.01
IUPAC Name1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
SMILESC=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](C)[C@@H](C)CC)cc1CO.[H]/N=C(\CC(=O)OC(C)OC(C)=O)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](C)[C@@H](C)CC)cc1.[H]/N=C(\CC(=O)OC(C)OC(C)=O)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](N)[C@@H](C)CC)cc1.[H]/N=C(\CC(=O)OC(C)OC(C)=O)c1ccc(N)cc1
InChIInChI=1S/C43H49N3O11.C42H48N4O11.C29H34N2O8.C13H16N2O4/c1-7-24(3)25(4)42(52)54-23-55-43(53)40-33(15-16-37(46-40)41(51)45-21-29-9-10-29)34-19-32(22-47)30(8-2)18-35(34)38(49)17-28-11-13-31(14-12-28)36(44)20-39(50)57-27(6)56-26(5)48;1-6-23(3)38(44)41(52)54-22-55-42(53)39-31(14-15-35(46-39)40(51)45-20-27-8-9-27)32-18-30(21-47)28(7-2)17-33(32)36(49)16-26-10-12-29(13-11-26)34(43)19-37(50)57-25(5)56-24(4)48;1-5-16(3)17(4)28(36)38-15-39-29(37)25-21(9-10-24(31-25)26(33)30-13-18-7-8-18)22-12-20(14-32)19(6-2)11-23(22)27(34)35;1-8(16)18-9(2)19-13(17)7-12(15)10-3-5-11(14)6-4-10/h8,11-16,18-19,24-25,27,29,44,47H,2,7,9-10,17,20-23H2,1,3-6H3,(H,45,51);7,10-15,17-18,23,25,27,38,43,47H,2,6,8-9,16,19-22,44H2,1,3-5H3,(H,45,51);6,9-12,16-18,32H,2,5,7-8,13-15H2,1,3-4H3,(H,30,33)(H,34,35);3-6,9,15H,7,14H2,1-2H3/b44-36+;43-34+;;15-12+/t24-,25-,27?;23-,25?,38-;16-,17-;/m000./s1
InChIKeyFTTJRYZAMUGXGS-BEGBLXDMSA-N
XLogP16.23
TPSA697.29 Ų
H-Bond Donors12
H-Bond Acceptors41
Rotatable Bonds58
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002371.62
LogP ≤ 516.23
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-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The IUPAC name of 1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (CID 158139452) is 1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.
What is the SMILES notation for 1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The canonical SMILES for 1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](C)[C@@H](C)CC)cc1CO.[H]/N=C(\CC(=O)OC(C)OC(C)=O)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](C)[C@@H](C)CC)cc1.[H]/N=C(\CC(=O)OC(C)OC(C)=O)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](N)[C@@H](C)CC)cc1.[H]/N=C(\CC(=O)OC(C)OC(C)=O)c1ccc(N)cc1.
What is the InChIKey of 1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The InChIKey is FTTJRYZAMUGXGS-BEGBLXDMSA-N. The full InChI is InChI=1S/C43H49N3O11.C42H48N4O11.C29H34N2O8.C13H16N2O4/c1-7-24(3)25(4)42(52)54-23-55-43(53)40-33(15-16-37(46-40)41(51)45-21-29-9-10-29)34-19-32(22-47)30(8-2)18-35(34)38(49)17-28-11-13-31(14-12-28)36(44)20-39(50)57-27(6)56-26(5)48;1-6-23(3)38(44)41(52)54-22-55-42(53)39-31(14-15-35(46-39)40(51)45-20-27-8-9-27)32-18-30(21-47)28(7-2)17-33(32)36(49)16-26-10-12-29(13-11-26)34(43)19-37(50)57-25(5)56-24(4)48;1-5-16(3)17(4)28(36)38-15-39-29(37)25-21(9-10-24(31-25)26(33)30-13-18-7-8-18)22-12-20(14-32)19(6-2)11-23(22)27(34)35;1-8(16)18-9(2)19-13(17)7-12(15)10-3-5-11(14)6-4-10/h8,11-16,18-19,24-25,27,29,44,47H,2,7,9-10,17,20-23H2,1,3-6H3,(H,45,51);7,10-15,17-18,23,25,27,38,43,47H,2,6,8-9,16,19-22,44H2,1,3-5H3,(H,45,51);6,9-12,16-18,32H,2,5,7-8,13-15H2,1,3-4H3,(H,30,33)(H,34,35);3-6,9,15H,7,14H2,1-2H3/b44-36+;43-34+;;15-12+/t24-,25-,27?;23-,25?,38-;16-,17-;/m000./s1.
What are the key properties of 1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate has a molecular weight of 2371.62 g/mol, XLogP of 16.23, 58 rotatable bonds, 12 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxyethyl 3-(4-aminophenyl)-3-iminopropanoate;[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[[(2S,3S)-2,3-dimethylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoic acid;[(2S,3S)-2,3-dimethylpentanoyl]oxymethyl 3-[2-[2-[4-[3-(1-acetyloxyethoxy)-3-oxopropanimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 158139452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).