(3S)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide

C26H27N3O6 — CID 125429322

IUPAC(3S)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
SMILESCOc1cc([C@H](CC(=O)NCCCc2nc3ccccc3[nH]2)c2oc(C)cc(=O)c2O)ccc1O
InChIInChI=1S/C26H27N3O6/c1-15-12-21(31)25(33)26(35-15)17(16-9-10-20(30)22(13-16)34-2)14-24(32)27-11-5-8-23-28-18-6-3-4-7-19(18)29-23/h3-4,6-7,9-10,12-13,17,30,33H,5,8,11,14H2,1-2H3,(H,27,32)(H,28,29)/t17-/m0/s1
InChIKeyUCLQOSOEYVNCAA-KRWDZBQOSA-N
MW477.52 g/mol
LogP3.52
Rot. Bonds9

About (3S)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide

(3S)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide (PubChem CID 125429322) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is (3S)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide.

Molecular Properties

Compound Name(3S)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
PubChem CID125429322
Molecular FormulaC26H27N3O6
Molecular Weight477.52 g/mol
Exact Mass477.19
IUPAC Name(3S)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
SMILESCOc1cc([C@H](CC(=O)NCCCc2nc3ccccc3[nH]2)c2oc(C)cc(=O)c2O)ccc1O
InChIInChI=1S/C26H27N3O6/c1-15-12-21(31)25(33)26(35-15)17(16-9-10-20(30)22(13-16)34-2)14-24(32)27-11-5-8-23-28-18-6-3-4-7-19(18)29-23/h3-4,6-7,9-10,12-13,17,30,33H,5,8,11,14H2,1-2H3,(H,27,32)(H,28,29)/t17-/m0/s1
InChIKeyUCLQOSOEYVNCAA-KRWDZBQOSA-N
XLogP3.52
TPSA137.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
CID 125427993
(3R)-N-(1H-benzimidazol-2-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
CID 125428341
(3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(3-phenylpropyl)propanamide
CID 125430446
(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]propanamide
CID 125430613
(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(2-sulfamoylethyl)propanamide
CID 125429041
(3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 125429006
(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(R)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethyl]propanamide
CID 125428816
2-[[3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]-3-phenylpropanamide
CID 163037883
3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]propanamide
CID 127253936
(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(R)-(1-methyl-1,2,4-triazol-3-yl)-phenylmethyl]propanamide
CID 125429653
3-hydroxy-2-[(1S)-1-(4-hydroxy-3-methoxyphenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methylpyran-4-one
CID 99991795
N-[3-(1H-benzimidazol-2-yl)propyl]-3-phenylbutanamide
CID 134032843

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide?
The IUPAC name of (3S)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide (CID 125429322) is (3S)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide.
What is the SMILES notation for (3S)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide?
The canonical SMILES for (3S)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide is COc1cc([C@H](CC(=O)NCCCc2nc3ccccc3[nH]2)c2oc(C)cc(=O)c2O)ccc1O.
What is the InChIKey of (3S)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide?
The InChIKey is UCLQOSOEYVNCAA-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H27N3O6/c1-15-12-21(31)25(33)26(35-15)17(16-9-10-20(30)22(13-16)34-2)14-24(32)27-11-5-8-23-28-18-6-3-4-7-19(18)29-23/h3-4,6-7,9-10,12-13,17,30,33H,5,8,11,14H2,1-2H3,(H,27,32)(H,28,29)/t17-/m0/s1.
What are the key properties of (3S)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide?
(3S)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide has a molecular weight of 477.52 g/mol, XLogP of 3.52, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide is sourced from PubChem (CID 125429322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).