(2-aminoacetyl)oxymethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate

C32H33N5O7 — CID 158088013

IUPAC(2-aminoacetyl)oxymethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
SMILES[H]/N=C(\N)c1ccc(CC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)CN)cc1
InChIInChI=1S/C32H33N5O7/c1-3-20-13-24(26(38)12-18-6-8-21(9-7-18)30(34)35)23(14-27(20)42-2)22-10-11-25(31(40)36-16-19-4-5-19)37-29(22)32(41)44-17-43-28(39)15-33/h3,6-11,13-14,19H,1,4-5,12,15-17,33H2,2H3,(H3,34,35)(H,36,40)
InChIKeyFNTCFXGVAYJEIT-UHFFFAOYSA-N
MW599.64 g/mol
LogP2.87
Rot. Bonds14

About (2-aminoacetyl)oxymethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate

(2-aminoacetyl)oxymethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (PubChem CID 158088013) has the molecular formula C32H33N5O7 and a molecular weight of 599.64 g/mol. Its IUPAC name is (2-aminoacetyl)oxymethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name(2-aminoacetyl)oxymethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
PubChem CID158088013
Molecular FormulaC32H33N5O7
Molecular Weight599.64 g/mol
Exact Mass599.24
IUPAC Name(2-aminoacetyl)oxymethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
SMILES[H]/N=C(\N)c1ccc(CC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)CN)cc1
InChIInChI=1S/C32H33N5O7/c1-3-20-13-24(26(38)12-18-6-8-21(9-7-18)30(34)35)23(14-27(20)42-2)22-10-11-25(31(40)36-16-19-4-5-19)37-29(22)32(41)44-17-43-28(39)15-33/h3,6-11,13-14,19H,1,4-5,12,15-17,33H2,2H3,(H3,34,35)(H,36,40)
InChIKeyFNTCFXGVAYJEIT-UHFFFAOYSA-N
XLogP2.87
TPSA196.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.64
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

propyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 148650104
propyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 134479808
6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylic acid
CID 161399349
2-morpholin-4-ylethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]acetyl]-5-methoxyphenyl]pyridine-2-carboxylate
CID 147694306
sulfo 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 145022191
chloroform;2-hydroxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;hydrochloride
CID 155070328
[(2S)-2-[(2S)-2-amino-3-methylbutanoyl]oxypropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 134479965
3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid;propane
CID 142339378
2-[6-(cyclopropylmethylcarbamoyl)-2-[[(3S)-3-methylpentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
CID 142339456
1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 134479890
1-[(2S)-2-amino-3-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 134479779
ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
CID 134479751

Frequently Asked Questions

What is the IUPAC name of (2-aminoacetyl)oxymethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The IUPAC name of (2-aminoacetyl)oxymethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (CID 158088013) is (2-aminoacetyl)oxymethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.
What is the SMILES notation for (2-aminoacetyl)oxymethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The canonical SMILES for (2-aminoacetyl)oxymethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is [H]/N=C(\N)c1ccc(CC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)CN)cc1.
What is the InChIKey of (2-aminoacetyl)oxymethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The InChIKey is FNTCFXGVAYJEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O7/c1-3-20-13-24(26(38)12-18-6-8-21(9-7-18)30(34)35)23(14-27(20)42-2)22-10-11-25(31(40)36-16-19-4-5-19)37-29(22)32(41)44-17-43-28(39)15-33/h3,6-11,13-14,19H,1,4-5,12,15-17,33H2,2H3,(H3,34,35)(H,36,40).
What are the key properties of (2-aminoacetyl)oxymethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
(2-aminoacetyl)oxymethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate has a molecular weight of 599.64 g/mol, XLogP of 2.87, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminoacetyl)oxymethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 158088013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).