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

C39H45N5O10 — CID 147247268

IUPAC1-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
SMILES[H]/N=C(\NC(=O)OC(C)CN)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OC(C)C)cc1
InChIInChI=1S/C39H45N5O10/c1-6-26-16-31(33(46)15-24-9-11-27(12-10-24)35(41)44-38(49)52-22(4)18-40)30(17-28(26)20-45)29-13-14-32(36(47)42-19-25-7-8-25)43-34(29)37(48)53-23(5)54-39(50)51-21(2)3/h6,9-14,16-17,21-23,25,45H,1,7-8,15,18-20,40H2,2-5H3,(H,42,47)(H2,41,44,49)
InChIKeyCLYVFAVHZDTSHP-UHFFFAOYSA-N
MW743.81 g/mol
LogP4.91
Rot. Bonds16

About 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

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 (PubChem CID 147247268) has the molecular formula C39H45N5O10 and a molecular weight of 743.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID147247268
Molecular FormulaC39H45N5O10
Molecular Weight743.81 g/mol
Exact Mass743.32
IUPAC Name1-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
SMILES[H]/N=C(\NC(=O)OC(C)CN)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OC(C)C)cc1
InChIInChI=1S/C39H45N5O10/c1-6-26-16-31(33(46)15-24-9-11-27(12-10-24)35(41)44-38(49)52-22(4)18-40)30(17-28(26)20-45)29-13-14-32(36(47)42-19-25-7-8-25)43-34(29)37(48)53-23(5)54-39(50)51-21(2)3/h6,9-14,16-17,21-23,25,45H,1,7-8,15,18-20,40H2,2-5H3,(H,42,47)(H2,41,44,49)
InChIKeyCLYVFAVHZDTSHP-UHFFFAOYSA-N
XLogP4.91
TPSA229.32 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.81
LogP ≤ 54.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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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
3-[2-[(4-Carbamimidoylphenyl)carbamoyl]-4-methylphenyl]-6-(methylcarbamoyl)pyridine-2-carboxylic acid
CID 18685392
5-Ethenyl-2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]benzoic acid
CID 20631523
3-[2-[(4-Carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid
CID 20631538
Methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate
CID 20631651
Methyl 3-[4-ethenyl-2-(2-methoxyethoxymethoxycarbonyl)phenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate
CID 20631682
3-[2-[(3-Carbamimidoylphenyl)methylcarbamoyl]-4-ethenylphenyl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid
CID 20826186
Methyl 3-[2-[(4-carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylate
CID 20826203
3-[2-[(4-Carbamimidoylphenyl)carbamoyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
CID 22336132
3-[2-[(4-Carbamimidoylanilino)methyl]-4-ethenylphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
CID 22336154
Benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]benzoate
CID 22626032

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\NC(=O)OC(C)CN)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OC(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is CLYVFAVHZDTSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N5O10/c1-6-26-16-31(33(46)15-24-9-11-27(12-10-24)35(41)44-38(49)52-22(4)18-40)30(17-28(26)20-45)29-13-14-32(36(47)42-19-25-7-8-25)43-34(29)37(48)53-23(5)54-39(50)51-21(2)3/h6,9-14,16-17,21-23,25,45H,1,7-8,15,18-20,40H2,2-5H3,(H,42,47)(H2,41,44,49).
What are the key properties of 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?
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 has a molecular weight of 743.81 g/mol, XLogP of 4.91, 16 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-[2-[4-[N-(1-aminopropan-2-yloxycarbonyl)carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 147247268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).