1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-[1-aminopropan-2-yloxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate

C38H46N6O10 — CID 134479562

IUPAC1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-[1-aminopropan-2-yloxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
SMILESC=Cc1cc(C(=O)Nc2ccc(/C(N)=N\C(O)OC(C)CN)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OC(C)C)cc1OC
InChIInChI=1S/C38H46N6O10/c1-7-24-16-29(34(45)42-26-12-10-25(11-13-26)33(40)44-37(48)52-21(4)18-39)28(17-31(24)50-6)27-14-15-30(35(46)41-19-23-8-9-23)43-32(27)36(47)53-22(5)54-38(49)51-20(2)3/h7,10-17,20-23,37,48H,1,8-9,18-19,39H2,2-6H3,(H2,40,44)(H,41,46)(H,42,45)
InChIKeyKVJDDEKDPNFIBP-UHFFFAOYSA-N
MW746.82 g/mol
LogP4.20
Rot. Bonds17

About 1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-[1-aminopropan-2-yloxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate

1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-[1-aminopropan-2-yloxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (PubChem CID 134479562) has the molecular formula C38H46N6O10 and a molecular weight of 746.82 g/mol. Its IUPAC name is 1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-[1-aminopropan-2-yloxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-[1-aminopropan-2-yloxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
PubChem CID134479562
Molecular FormulaC38H46N6O10
Molecular Weight746.82 g/mol
Exact Mass746.33
IUPAC Name1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-[1-aminopropan-2-yloxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
SMILESC=Cc1cc(C(=O)Nc2ccc(/C(N)=N\C(O)OC(C)CN)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OC(C)C)cc1OC
InChIInChI=1S/C38H46N6O10/c1-7-24-16-29(34(45)42-26-12-10-25(11-13-26)33(40)44-37(48)52-21(4)18-39)28(17-31(24)50-6)27-14-15-30(35(46)41-19-23-8-9-23)43-32(27)36(47)53-22(5)54-38(49)51-20(2)3/h7,10-17,20-23,37,48H,1,8-9,18-19,39H2,2-6H3,(H2,40,44)(H,41,46)(H,42,45)
InChIKeyKVJDDEKDPNFIBP-UHFFFAOYSA-N
XLogP4.20
TPSA236.01 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.82
LogP ≤ 54.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-[1-aminopropan-2-yloxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-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

Avoralstat
CID 86566678
2-{2-[(4-Carbamimidoylphenyl)carbamoyl]-6-Methoxypyridin-3-Yl}-5-{[(2s)-1-Hydroxy-3,3-Dimethylbutan-2-Yl]carbamoyl}benzoic Acid
CID 6102731
2-[2-[[4-(diaminomethyl)phenyl]carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid
CID 78225538
2-(6-((Cyclopropylmethyl)carbamoyl)-2-(methoxycarbonyl)pyridin-3-yl)-4-methoxy-5vinylbenzoic acid
CID 118878580
4-[2-[(4-Carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-3-carboxylic acid
CID 91663278
2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 162311299
[(2S)-2-amino-3-methylbutanoyl]oxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 172714304
2-[(2S)-2-amino-3-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 172765349
2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 172780070
2-formyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N-fluoro-C-methylcarbonimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
CID 142339414
Methyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-fluorooxycarbonyl-5-methoxyphenyl)pyridine-2-carboxylate
CID 145022185
2-[2-[(4-Carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid
CID 6916933

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-[1-aminopropan-2-yloxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The IUPAC name of 1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-[1-aminopropan-2-yloxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (CID 134479562) is 1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-[1-aminopropan-2-yloxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.
What is the SMILES notation for 1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-[1-aminopropan-2-yloxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The canonical SMILES for 1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-[1-aminopropan-2-yloxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is C=Cc1cc(C(=O)Nc2ccc(/C(N)=N\C(O)OC(C)CN)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OC(C)C)cc1OC.
What is the InChIKey of 1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-[1-aminopropan-2-yloxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The InChIKey is KVJDDEKDPNFIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O10/c1-7-24-16-29(34(45)42-26-12-10-25(11-13-26)33(40)44-37(48)52-21(4)18-39)28(17-31(24)50-6)27-14-15-30(35(46)41-19-23-8-9-23)43-32(27)36(47)53-22(5)54-38(49)51-20(2)3/h7,10-17,20-23,37,48H,1,8-9,18-19,39H2,2-6H3,(H2,40,44)(H,41,46)(H,42,45).
What are the key properties of 1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-[1-aminopropan-2-yloxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-[1-aminopropan-2-yloxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate has a molecular weight of 746.82 g/mol, XLogP of 4.20, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-[1-aminopropan-2-yloxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 134479562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).