N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methoxy-6-(3-pyridin-3-ylpropoxy)benzamide

C30H44N2O5 — CID 52948369

IUPACN-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methoxy-6-(3-pyridin-3-ylpropoxy)benzamide
SMILESCOc1cccc(OCCCc2cccnc2)c1C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C30H44N2O5/c1-21(2)18-25(33)29(34)24(19-22-10-5-4-6-11-22)32-30(35)28-26(36-3)14-7-15-27(28)37-17-9-13-23-12-8-16-31-20-23/h7-8,12,14-16,20-22,24-25,29,33-34H,4-6,9-11,13,17-19H2,1-3H3,(H,32,35)/t24-,25-,29+/m0/s1
InChIKeyPJZBKGNAKHKHSH-IALVYGIMSA-N
MW512.69 g/mol
LogP4.94
Rot. Bonds14

About N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methoxy-6-(3-pyridin-3-ylpropoxy)benzamide

N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methoxy-6-(3-pyridin-3-ylpropoxy)benzamide (PubChem CID 52948369) has the molecular formula C30H44N2O5 and a molecular weight of 512.69 g/mol. Its IUPAC name is N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methoxy-6-(3-pyridin-3-ylpropoxy)benzamide.

Molecular Properties

Compound NameN-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methoxy-6-(3-pyridin-3-ylpropoxy)benzamide
PubChem CID52948369
Molecular FormulaC30H44N2O5
Molecular Weight512.69 g/mol
Exact Mass512.33
IUPAC NameN-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methoxy-6-(3-pyridin-3-ylpropoxy)benzamide
SMILESCOc1cccc(OCCCc2cccnc2)c1C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C30H44N2O5/c1-21(2)18-25(33)29(34)24(19-22-10-5-4-6-11-22)32-30(35)28-26(36-3)14-7-15-27(28)37-17-9-13-23-12-8-16-31-20-23/h7-8,12,14-16,20-22,24-25,29,33-34H,4-6,9-11,13,17-19H2,1-3H3,(H,32,35)/t24-,25-,29+/m0/s1
InChIKeyPJZBKGNAKHKHSH-IALVYGIMSA-N
XLogP4.94
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.69
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methoxy-6-(3-pyridin-3-ylpropoxy)benzamide?
The IUPAC name of N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methoxy-6-(3-pyridin-3-ylpropoxy)benzamide (CID 52948369) is N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methoxy-6-(3-pyridin-3-ylpropoxy)benzamide.
What is the SMILES notation for N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methoxy-6-(3-pyridin-3-ylpropoxy)benzamide?
The canonical SMILES for N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methoxy-6-(3-pyridin-3-ylpropoxy)benzamide is COc1cccc(OCCCc2cccnc2)c1C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C.
What is the InChIKey of N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methoxy-6-(3-pyridin-3-ylpropoxy)benzamide?
The InChIKey is PJZBKGNAKHKHSH-IALVYGIMSA-N. The full InChI is InChI=1S/C30H44N2O5/c1-21(2)18-25(33)29(34)24(19-22-10-5-4-6-11-22)32-30(35)28-26(36-3)14-7-15-27(28)37-17-9-13-23-12-8-16-31-20-23/h7-8,12,14-16,20-22,24-25,29,33-34H,4-6,9-11,13,17-19H2,1-3H3,(H,32,35)/t24-,25-,29+/m0/s1.
What are the key properties of N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methoxy-6-(3-pyridin-3-ylpropoxy)benzamide?
N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methoxy-6-(3-pyridin-3-ylpropoxy)benzamide has a molecular weight of 512.69 g/mol, XLogP of 4.94, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methoxy-6-(3-pyridin-3-ylpropoxy)benzamide is sourced from PubChem (CID 52948369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).