(2S)-2-amino-3-hydroxy-N-[6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]propanamide;hydrochloride

C26H29ClN4O8 — CID 57462252

IUPAC(2S)-2-amino-3-hydroxy-N-[6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]propanamide;hydrochloride
SMILESCOc1cc(C(=O)c2c(-c3cnn(C)c3)oc3c(NC(=O)[C@@H](N)CO)c(OC)ccc23)cc(OC)c1OC.Cl
InChIInChI=1S/C26H28N4O8.ClH/c1-30-11-14(10-28-30)23-20(22(32)13-8-18(35-3)25(37-5)19(9-13)36-4)15-6-7-17(34-2)21(24(15)38-23)29-26(33)16(27)12-31;/h6-11,16,31H,12,27H2,1-5H3,(H,29,33);1H/t16-;/m0./s1
InChIKeySSEPLERNKFPEBA-NTISSMGPSA-N
MW560.99 g/mol
LogP2.78
Rot. Bonds10

About (2S)-2-amino-3-hydroxy-N-[6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]propanamide;hydrochloride

(2S)-2-amino-3-hydroxy-N-[6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]propanamide;hydrochloride (PubChem CID 57462252) has the molecular formula C26H29ClN4O8 and a molecular weight of 560.99 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxy-N-[6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-hydroxy-N-[6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]propanamide;hydrochloride
PubChem CID57462252
Molecular FormulaC26H29ClN4O8
Molecular Weight560.99 g/mol
Exact Mass560.17
IUPAC Name(2S)-2-amino-3-hydroxy-N-[6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]propanamide;hydrochloride
SMILESCOc1cc(C(=O)c2c(-c3cnn(C)c3)oc3c(NC(=O)[C@@H](N)CO)c(OC)ccc23)cc(OC)c1OC.Cl
InChIInChI=1S/C26H28N4O8.ClH/c1-30-11-14(10-28-30)23-20(22(32)13-8-18(35-3)25(37-5)19(9-13)36-4)15-6-7-17(34-2)21(24(15)38-23)29-26(33)16(27)12-31;/h6-11,16,31H,12,27H2,1-5H3,(H,29,33);1H/t16-;/m0./s1
InChIKeySSEPLERNKFPEBA-NTISSMGPSA-N
XLogP2.78
TPSA160.30 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.99
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxy-N-[6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3-hydroxy-N-[6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]propanamide;hydrochloride (CID 57462252) is (2S)-2-amino-3-hydroxy-N-[6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-hydroxy-N-[6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-hydroxy-N-[6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]propanamide;hydrochloride is COc1cc(C(=O)c2c(-c3cnn(C)c3)oc3c(NC(=O)[C@@H](N)CO)c(OC)ccc23)cc(OC)c1OC.Cl.
What is the InChIKey of (2S)-2-amino-3-hydroxy-N-[6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]propanamide;hydrochloride?
The InChIKey is SSEPLERNKFPEBA-NTISSMGPSA-N. The full InChI is InChI=1S/C26H28N4O8.ClH/c1-30-11-14(10-28-30)23-20(22(32)13-8-18(35-3)25(37-5)19(9-13)36-4)15-6-7-17(34-2)21(24(15)38-23)29-26(33)16(27)12-31;/h6-11,16,31H,12,27H2,1-5H3,(H,29,33);1H/t16-;/m0./s1.
What are the key properties of (2S)-2-amino-3-hydroxy-N-[6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]propanamide;hydrochloride?
(2S)-2-amino-3-hydroxy-N-[6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]propanamide;hydrochloride has a molecular weight of 560.99 g/mol, XLogP of 2.78, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-hydroxy-N-[6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]propanamide;hydrochloride is sourced from PubChem (CID 57462252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).