N-[(2S,4S)-1-(ethoxymethoxy)-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-4-methylcyclohexane-1-carboxamide

C25H40N2O5 — CID 59901593

IUPACN-[(2S,4S)-1-(ethoxymethoxy)-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCCOCOC[C@H](C[C@H](CCCc1ccccc1)C(=O)NO)NC(=O)C1CCC(C)CC1
InChIInChI=1S/C25H40N2O5/c1-3-31-18-32-17-23(26-24(28)21-14-12-19(2)13-15-21)16-22(25(29)27-30)11-7-10-20-8-5-4-6-9-20/h4-6,8-9,19,21-23,30H,3,7,10-18H2,1-2H3,(H,26,28)(H,27,29)/t19?,21?,22-,23-/m0/s1
InChIKeySGYSPNCSTHTJTL-VZKWCCSDSA-N
MW448.60 g/mol
LogP3.84
Rot. Bonds14

About N-[(2S,4S)-1-(ethoxymethoxy)-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-4-methylcyclohexane-1-carboxamide

N-[(2S,4S)-1-(ethoxymethoxy)-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-4-methylcyclohexane-1-carboxamide (PubChem CID 59901593) has the molecular formula C25H40N2O5 and a molecular weight of 448.60 g/mol. Its IUPAC name is N-[(2S,4S)-1-(ethoxymethoxy)-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S,4S)-1-(ethoxymethoxy)-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-4-methylcyclohexane-1-carboxamide
PubChem CID59901593
Molecular FormulaC25H40N2O5
Molecular Weight448.60 g/mol
Exact Mass448.29
IUPAC NameN-[(2S,4S)-1-(ethoxymethoxy)-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCCOCOC[C@H](C[C@H](CCCc1ccccc1)C(=O)NO)NC(=O)C1CCC(C)CC1
InChIInChI=1S/C25H40N2O5/c1-3-31-18-32-17-23(26-24(28)21-14-12-19(2)13-15-21)16-22(25(29)27-30)11-7-10-20-8-5-4-6-9-20/h4-6,8-9,19,21-23,30H,3,7,10-18H2,1-2H3,(H,26,28)(H,27,29)/t19?,21?,22-,23-/m0/s1
InChIKeySGYSPNCSTHTJTL-VZKWCCSDSA-N
XLogP3.84
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-1-(ethoxymethoxy)-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[(2S,4S)-1-(ethoxymethoxy)-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-4-methylcyclohexane-1-carboxamide (CID 59901593) is N-[(2S,4S)-1-(ethoxymethoxy)-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2S,4S)-1-(ethoxymethoxy)-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(2S,4S)-1-(ethoxymethoxy)-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-4-methylcyclohexane-1-carboxamide is CCOCOC[C@H](C[C@H](CCCc1ccccc1)C(=O)NO)NC(=O)C1CCC(C)CC1.
What is the InChIKey of N-[(2S,4S)-1-(ethoxymethoxy)-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-4-methylcyclohexane-1-carboxamide?
The InChIKey is SGYSPNCSTHTJTL-VZKWCCSDSA-N. The full InChI is InChI=1S/C25H40N2O5/c1-3-31-18-32-17-23(26-24(28)21-14-12-19(2)13-15-21)16-22(25(29)27-30)11-7-10-20-8-5-4-6-9-20/h4-6,8-9,19,21-23,30H,3,7,10-18H2,1-2H3,(H,26,28)(H,27,29)/t19?,21?,22-,23-/m0/s1.
What are the key properties of N-[(2S,4S)-1-(ethoxymethoxy)-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-4-methylcyclohexane-1-carboxamide?
N-[(2S,4S)-1-(ethoxymethoxy)-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-4-methylcyclohexane-1-carboxamide has a molecular weight of 448.60 g/mol, XLogP of 3.84, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S)-1-(ethoxymethoxy)-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 59901593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).